Constants:
A list of constants employed by QuMuLuS++.
Angstroem to Bohr conversion is a nasty topic...
In fact, various program packages employ different numbers!
variable  value  description 
angstroem_to_bohr__NIST  1 / 0.529177210818  NIST: http://www.u.arizona.edu/~stefanb/linkpages/conversions.html 
angstroem_to_bohr__psi4  1 / 0.52917720859  Psi4: http://sirius.chem.vt.edu/psi4manual/4.0b5/psithoninput.html 
angstroem_to_bohr__g09  1 / 0.5291772086  Gaussian: http://www.gaussian.com/g_tech/g_ur/k_constants.htm 
angstroem_to_bohr__tm  1 / 0.5291772083  Turbomole: http://www.turboforum.com/index.php?topic=316.0 
angstroem_to_bohr  angstroem_to_bohr__NIST  QuMuLuS++ 
variable  value  description 
amu_to_kg  1.09776920066e40  atomic mass unit in kg 
au_to_amu  5.485799097e4  atomic unit to atomic mass unit 
u_to_kg  1.660538782e27  unit mass in kg 
au_to_debye  2.54158025294e+0  atomic unit to Debye 
hartree_to_eV  2.721139613182e+1  hartree to eV 
hartree_to_kcalmol  627.5095  hartree to kcal/mol 
hartree_to_MHz  6.579684e+9  hartree to MHz 
hartree_to_wavenr  219474.6  hartree to Wave number 
hartree_to_J  4.3597482e18  hartree to Joule 
hartree_to_K  3.157747e+5  hartree to Kelvin 
hartree_to_divcm  219474.63067  hartree to 1/cm 
hartree_to_Hx  6.5796839207e+15  hartree to Hertz 
molecule_to_mol  6.0221415e+23  Avogadro's number 
Planck_constant  6.62606896e34  Planck constant in Js 
Boltzmann_constant  1.3806504e23  Boltzmann constant in J/K 
Avagadro_number  6.02214179e+23  Avagadro's number 
debye_to_Cm  3.335640952e30  Debye to Cm 
e0_in_F_per_m  8.854187817e12  Vacuum permittivity in F/m 
me_in_kg  9.10938215e31  Electron rest mass in Kg 
speedoflight_in_m_per_s  2.99792458e+8  speed of light in m/s 
twopic_in_m_per_s  1883651567.31  2.e+0 * M_PI * speedoflight_in_m_per_s 
twopic_in_cm_per_s  188365156731  2.e+2 * M_PI * speedoflight_in_m_per_s 
eigenvalue_to_one_per_s2  2.62550196655e+29  1.e+20 * hartree_to_J / u_to_kg 
udivcm2_to_millidyneperangstroem  1.49241795384e07  1.e+3 * u_to_kg * speedoflight_in_m_per_s * speedoflight_in_m_per_s 

FILEIO
linewise data
END
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The FILEIO chunk defines certain directories within the internal filesystem.
SCRATCH [path]
This path defines where all scratch data is written to. Default is "./scratch_[puid]/" with [puid] as the unique process identifyer.
OUTPUT [path]
This path defines where the output is written to. Default is "./".
BASIS [path]
This path defines where external basis set data is read from. Default is "./".
GEOMETRY [path]
This path defines where external geometry data is read from. Default is "./".

SYSTEM
linewise data
END
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The SYSTEM chunk sets up very basic and overall properties to the system.
MULTIPLICITY [integer]
The system's multiplicity S = (2s + 1) with s being the sum of alpha / beta spins.
CHARGE [integer]
The system's overall charge, supposed to be an integer, as the sum of nuclear charges and eletrons must not be fractional.

DEBUG
linewise data
END
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The DEBUG chunk toggles various printlevels.
Basically, individual sections of the overall workflow can be addressed and set to one of three levels of information depth.
[section] [printlevel]
[printlevel]  description 
SILENT  minimize the information to a still rational amount 
NORMAL  default level of information 
VERBOSE  maximize the information to a still rational amount 
[section]  description 
GEOMETRY  addresses the entire geometry setup 
BASIS  addresses the entire basis set setup 
SHELLPAIRS  addresses the entire shellpair assembly 
GUESS  addresses the initial density guess phase 
DSCF  addresses the direct SCF iteration in general 
POSTSCF  addresses all postSCF computations in general 
EINT1  addresses the oneelectron integral evaluation 
EINT2  addresses the twoelectron integral evaluation 
EGRAD1  addresses the oneelectron integral 1st derivative evaluation 
EGRAD2  addresses the twoelectron integral 1st derivative evaluation 
EHESS1  addresses the oneelectron integral 2nd derivative evaluation 
EHESS2  addresses the twoelectron integral 2nd derivative evaluation 
MP  addresses all MP variants in general, excluding the integral evaluation 
DFT  addresses all DFT variants in general, including the grid setup and pruning 
GEOMOPT  addresses any wrapping geometry optimization 
MATRICES  addresses the output of matrices in general (SILENT: none, NORMAL: selected, VERBOSE: all of them) 

GEOMETRY
linewise data
END
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The GEOMETRY chunk contains information on the employed geometry, respectively.
Basically, atoms are provided via either some kind of symbolxyz format or via internal coordinates (zmatrix).
In any case, socalled ghostatoms can be defined by adding a star (*) as a suffix or a prefix to the symbol (e.g. H*, *O, ...).
Ghostatoms carry all their assigned basis functions, but do not contribute to the computation otherwise.
This is for example employed in BSSE computations. It might be quite nifty for other intents as well.
Multiple input sources can be combined to sum up to a total geometry, i.e., the total geometry can be assembled from parts.
FILE [format] [unit] [file]
Geometry information is read from [file] expecting [format] in units of [unit].
[format]  description 
XYZ  xyz file format 
PDB  pdb file format 
CIF  cif file format 
TURBOMOLE  Turbomole coord file format 
ZMATRIX  Zmatrix file format without variable definition 
[unit]  description 
BOHR  atomic unit, i.e., Bohr 
ANGSTROEM  Angstroem, i.e., 100 pm 
Templates for [format]:
XYZ (the default xyzfile is in Angstroem):
PDB (the default pdbfile is in Bohr):
CIF (the default ciffile is in Bohr):
TURBOMOLE (the default coordfile is in Bohr):
ZMATRIX (the default zmatrixfile is in Angstroem and degrees and CW (clockwise) (instead of CCW: counterclockwise)):
line  entry 
1:  [symbol] 
2:  [symbol] [bond index] [bond value] 
3:  [symbol] [bond index] [bond value] [angle index] [angle value] 
3 to n:  [symbol] [bond index] [bond value] [angle index] [angle value] [dihedral index] [dihedral value] [0/1 for CW/CCW] 
LIST [format] [unit]
Geometry information is read expecting [format] in units of [unit].
Data is read, as from a respective external file, in between the start of the LIST and the next END keyword.
POINTCHARGES FILE [unit] [file]
Pointcharge information is read from [file] expecting [format] in units of [unit].
This toggles pointcharge embedding for all defined jobs.
[format]:
line  entry 
1 to n:  [x] [y] [z] [charge] ([sigma] [echarge]) 
The 5th and 6th columns may, optionally, contain defined sigma and echarge parameters for socalled chargeblurring.
In the attempt of chargeblurring, each pointcharge is thought of as an atom that carries its nuclear charge in the 4th column.
It is then surrounded by an exponential function, respesenting an electron clound of negative echarge in the 6th column.
This could is damped in all its Coulomb interactions by the exponential Gaussian parameter sigma, i.e., a damping coefficient.
The set of working equations contains exp(sigma ...) factors, so usually sigma has a positive value.
Furthermore, not all charges have to have their optional arguments, i.e., simple pointcharges coincide peacefully with blurred charges.
NOT YET IMPLEMENTED:
Charge blurring is not yet implemented. This feature is on the list of tobeimplemented algorithms.
POINTCHARGES LIST [unit]
Pointcharge information is read expecting [format] in units of [unit]. This toggles pointcharge embedding for all defined jobs.
Data is read, as from a respective external file, in between the start of the LIST and the next END keyword.
STDGEOM
After the data has been read succefully, it is transformed in socalled standard geometry.
That is, its moment if inertia is placed along the yaxis (per definition) and the orthogonal molecular plane is placed on the virtual xzplane
In case of pointcharge embedding, all pointhcharges are transformed alongside the geometry.
In case of present LATTICE information, this feature is disabled, as such a transformation would totally screw up the geometry inside any crystal.
LATTICE
linewise data
END
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The LATTICE chunk is an extension to the geometry chunk to set up crystal structures.
Its space is spanned via three lattice vectors a, b, and c with three compontens each (x,y,z) (i.e., a triclynic vector system).
The LATTICE can be defined as follows, but if the geometry was read from a CIF file is created automatically and must not be specified any further.
UNIT [unit]
Sets the unit of the vectors. Default is BOHR.
[unit]  description 
BOHR  atomic unit, i.e., Bohr 
ANGSTROEM  Angstroem, i.e., 100 pm 
A/B/C ...
All three vectors are mandatory input!
A  [a.x]  [a.y]  [a.z]  [number of replica in A >= 1]  [1/0 for periodic boundary conditions in A yes/no] 
B  [b.x]  [b.y]  [b.z]  [number of replica in B >= 1]  [1/0 for periodic boundary conditions in B yes/no] 
C  [c.x]  [c.y]  [c.z]  [number of replica in C >= 1]  [1/0 for periodic boundary conditions in C yes/no] 
The 5th column is used to create replica of the geometry along the vectors (a minimum of 1 per vector, respectively).
All replicae are then fused to result in the socalled unitcell of the crystal system.
The 6th column specifies if periodic boundary condtions are to be employed in this axis.
If requested, the actual type and parameters for PBC are to be set in the respective subchunk!
As especially inorganic chemists rather prefer to have their crystal data given in vector lengths (a,b,c) and
angles (alpha, beta, gamma), a second type of vector input is provided, more in concern with the common ciffile format.
The vector lengths are supposed to be in the specified UNIT, whereas the angles are defined to be in degree:
A  [a]  [alpha in degree]  [number of replica in A >= 1]  [1/0 for periodic boundary conditions in A yes/no] 
B  [b]  [beta in degree]  [number of replica in B >= 1]  [1/0 for periodic boundary conditions in B yes/no] 
C  [c]  [gamma in degree]  [number of replica in C >= 1]  [1/0 for periodic boundary conditions in C yes/no] 
NOT YET IMPLEMENTED, BUT UPCOMING:
PBC
linewise data
END
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The PBC chunk toggles and contains information on globally defined periodic boundary conditions.

BASIS
linewise data
END
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QuMuLuS++ sets up the basis set in three consecutive steps:
1st, the basis set is read for elements and/or individual atoms from a specified source.
2nd, this basis set information is combined with the actual geometry. If any problems occur the program will now terminate.
3rd, the basis set is transformed into internal shellpair lists, as a first step to achieve linear wall time scaling behavior with respect to the system's size.
The basis set data is read and applied via three basic subchunks: FILE, DATA and/or LIST:
FILE
Data is read linewise, in between the start of the FILE and the next END keyword.
Each perline entry is [selection] [type] [name] [format] [filename].
[selection]
The complete selection is wrapped in curley brackets {}.
Perelement selection is done via caseinsensitive symbolic selection, according to the periodic table of elements.
A special command in this selection context is ALL, to assign the specified basis set to all atoms, respectively.
1based indices, and/or 1based indexranges can be used to select individual atomic indices.
Range selections are sorted ascending, so e.g. 17 is the same as 71.
For index and range selections, exclusions are marked by a prefix exclamation mark.
Arbitrary combinations of element symbols, 1based indices, and/or 1based indexranges are delimted by commata.
Some examples: {all,!17}, {199,!158,!3277}, {C,!6}
NOT YET IMPLEMENTED:
[type]
One of AO (default basis), AUX (auxiliary basis), AUXJ (auxiliary basis for J), AUXK (auxiliary basis for K) or ECP (effective core potential).
[name]
The name of the basis set to be searched for (e.g. def2SVP).
[format]
One of TURBOMOLE or GAUSSIAN.
[filename]
The either absolute or relative path to the basis set file to be read.
Relative paths with respect to the program call directory, not the input file location.
DATA
Data is read linewise, in between the start of the DATA and the next END keyword.
In contrast to the FILE type selection, basis sets are read from the internal database, respectively.
Each perline entry is [selection] [type] [name] [format].
LIST
Data is read linewise, in between the start of the LIST and the next END keyword.
In contrast to the FILE type selection, basis sets are read from an arbitrary number of listed DATA chunks.
Each perline entry is either [selection] [type] [name] [format] or DATA {...} END.
DATA
basis set data, as it would be in an external file ("copy paste")
END
Besides the basis set assignment, other optional keywords can be used to modify the basis set creation:
PURE ([list of moments])
Toggles pure basis functions (i.e., 5d, 7f, ...). QuMuLuS++ employs cartesian basis functions by default.
If no arguments are passed, all moments are set to be pure. Optionally, a spacedelimited list may address individual moments.
This enables the usage of Pople basis sets, that are defined to use combinations of cartesian and pure basis moments.
PUREAUX ([list of moments])
Toggles pure auxiliary basis functions (i.e., 5d, 7f, ...).
PUREAUXJ ([list of moments])
Toggles pure auxiliary basis functions (i.e., 5d, 7f, ...) for Coulomb fitting.
PUREAUXK ([list of moments])
Toggles pure auxiliary basis functions (i.e., 5d, 7f, ...) for exchange fitting.
GTOOVERLAPTHRESHOLD [threshold]
This [threshold] influences the screening of significant Gaussian primitive pairs in the 3rd basis set setup step. Default is 1.e14.
SHELLPAIROVERLAPTHRESHOLD [threshold]
This [threshold] influences the screening of significant shellpairs in the 3rd basis set setup step. Default is 1.e7.

JOBS
linewise data
END
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Individual jobs can be defined as subchunks to the JOBS chunk.
The job execution pipeline will be executed consecutively: later jobs may rely on previously converged.
Common:
Common keywords can be used inside any of the job specific chunk sections listed below.
They control common algorithms, such as the SCF iteration, postSCF analysis and derivative evaluation.
go to table of contents
metric assembly
METRICTYPE [type]
The metric X is used to orthogonalize the set of equations (i.e., the Fock matrix) during the SCF iteration.
This keyword toggles the type of assembly of this matrix:
[type]  description 
GRAMSCHMIDT  S > U*s*UT; X = U*s^(1/2)*UT 
CHOLESKY  S > LT*L; X = L^(1) 
Default is CHOLESKY, but if this fails, the program falls back to GRAMSCHMIDT.
If both algorithms fail, because of singularities in the basis set setup, the program terminates with a respective error message.
initial density guess
GUESSTYPE [type]
Specifies the [type] for the initial density guess to the SCF iteration:
[type]  description 
CORE  simple coreHamiltonian (F = Hc) guess, i.e., the initial density is set to zero.; (default) 
EHT  extended Hueckel theory guess (J. Comput. Chem., 39(1963)/40(1964), 1397/2474), quite good for organic species 
HARRIS  Harrislike (J. Comput. Chem., 25(2004), 926) initial guess: F(r,s) = Hc(r,s) + 2.0*(rsrs)  (rrss); quite good for metallic species 
SAD  superposition of atomic densities (J. Comput. Chem., 27(2006), 637), computed onthefly with UHF 
READ  read the density matrix from a previously converged run 
EHTTYPE [type]
If EHT is chosen as intitial guess type, the parameter set (J. Am. Chem. Soc., 100(1978), 3686) can be chosen via this keyword:
[type]  description 
WOLFSBERGHELMHOLZ  (original) parameterization set proposed by Wolfsberg and Helmholz 
BALLHAUSENGRAY  parameterization set proposed by Ballhausen and Gray 
CUSACHS  parameterization set proposed by Cusachs; (default) 
AMMETER  parameterization set proposed by Ammeter et al. 
ORBITALMIX [type]
In case of unrestricted computations, right after the guess step, HOMO and LUMO orbitals are mixed:
HOMO(alpha) = (HOMO(alpha) + LUMO(alpha)) / sqrt(2)
HOMO(beta) = (HOMO(beta)  LUMO(beta)) / sqrt(2)
This is mandatory to converge single excitation states towards the 'real' solution. No mixing reproduces restricted calculations.
[type]  description 
NONE  no orbital mixing; (default) 
A  mixing of the alpha spin orbitals 
B  mixing of the beta spin orbitals 
AB  mixing of both spin orbitals 
Here is an examplary HH PESscan to depict the impact of orbital mixing:
Please note that the 'real' HF solution is the blue curve, as the energy of two individual hydrogen atoms lost in space is about 1 hartree...
SCF general
ITERMIN [number]
Sets the minimum [number] of SCF iteration steps. Default is 1.
ITERMAX [number]
Sets the maximum [number] of SCF iteration steps. Default is 30.
SCF convergence type and threshold
CONVTYPE [type]
Specifies the [type] of the SCF convergence criterion:
In addition to this setting, the change in the oneelectron energy is considered, as well as the change
of the change of density matrix elements.
[type]  description 
DENSITY  the highest absolute value in the difference of the density matrix and the previous; (default) 
ENERGY  the highest absolute value in the difference of the MO energy vector and the previous 
GRADIENT  the highest absolute value in the commutator norm [FPS  SPF] 
CONVTHRESHOLD [threshold]
Specifies the [threshold] for the specified [type] of the SCF convergence criterion. Default thresholds are:
[type]  threshold 
DENSITY  1.e08 
ENERGY  1.e12 
GRADIENT  1.e10 
SCF convergence accelerations
Several convergence aids and accelerations may be employed as follows:
CGDMS
QuMuLuS++ performs a conjugate gradient density matrix search (CGDMS) (J. Chem. Phys., 106(1997), 5569)
in each SCF iteration cycle, in additon to one of the convergence aids defined as follows.
CONVAID [type]
[type]  description 
DIIS  Direct Inversion of the Iterative Subspace (DIIS) 
ODA  Optimal Damping Algorithm (ODA) (Int. J. Quant. Chem., 79(2000), 82) 
ODADIIS  ODA and DIIS combined 
BROYDEN  Broyden update scheme (J. Comput. Phys., 134(2011), 134109) 
DGTR  Densitybased globally convergent trustregion method (DGTR) (J. Math. Chem., 40(2006):4, 349) 
If either DIIS or ODADIIS was chosen as SCF convergence acceleration,
the following set of keywords further specify the DIIS setup:
DIISMAXSUBSPACE [dimension]
Sets the maximum [dimension] of the iterative subspace. Default is 6.
DIISTYPE [type]
In addition to this (default is not to), this keyword can be used to add an additional SCF convergence acceleration:
[type]  description 
PDIIS  Pulay's DIIS formulation (J. Comput. Chem., 3(1982), 556) 
EDIIS  Int. J. Quant. Chem., 79(2000), 82 (RCA method) 
ADIIS  J. Chem. Phys., 132(2010), 054109 (RCA method) 
APDIIS  ADIIS + PDIIS (in this sequence) 
EPDIIS  EDIIS + PDIIS (in this sequence) 
AEDIIS  ADIIS + EDIIS (in this sequence) 
AEPDIIS  ADIIS + EDIIS + PDIIS (in this sequence) 
DIISMODE [mode]
This is a special keyword for the PDIIS formulation:
[mode]  description 
C1  Pulay's original formulation (J. Comput. Chem., 3(1982), 556); (default) 
C2  Seller's variation (Int. J. Quant. Chem., 45(1993), 31) 
SCF Aufbau principle
PFON
Fractional occupation numbers (J. Chem. Phys., 110(1999), 695) for restricted methods.
Turbomole's dscf calls it Fermismearing.
DAMPING [factor]
User defined density matrix damping: P'_k = (1  [factor]) P_k + [factor] P_(k1)
Default is to use automated damping, based on energy minimization (line search).
LEVELSHIFT [factor]
User defined initial level shift factor.
LEVELSHIFTDEC [factor]
User defined static cyclic decrement of the level shift factor.
LEVELSHIFTMIN [factor]
User defined static minimum of the level shift factor.
SCF density purification
DMPTYPE
This keyword defines the type of density purification applied after the Aufbau:
[type]  description 
McW  McWeeney purification 
SP2  SP2SCF 
SP4  SP4SCF 
TRS4  TRS4SCF; default 
PM1  PM1SCF 
PM2  PM2SCF 
electron integrals and derivatives
CHARGEBATCHSIZE [batchsize]
Sets a [batchsize] for the evaluation of oneelectron Coulomb type integrals with respect to charges/cores.
It clusters pointcharges to be transformed in one integral batch call. Default is to use up to 1000 charges/cores at once.
SHELLPAIRBATCHSIZE [batchsize]
Sets a [batchsize] for the evaluation of twoelectron repulsion integrals with respect to shellpairs.
It clusters shellpairs to be transformed in one integral batch call. Default is to use up to 1000 shellpairs at once.
WOLFDAMPING [factor]
Toggles Wolftype damping of external pointcharges (J. Chem. Phys., 110(1999), 8254) and sets the damping factor.
Disabled by default.
ERIEVALUATION [type]
[type]  description 
STDJKAUTO  analytic evaluation of both J and K type ERIs; QuMuLuS++ determines how... 
STDJKTOGETHER  analytic evaluation of both J and K type ERIs; Combined evaluation. 
STDJKSPLIT  analytic evaluation of both J and K type ERIs; Separate evaluation. default 
RIJ  density fitting for J type ERIs, demands auxiliary basis for Coulomb fitting 
RIK  density fitting for K type ERIs, demands auxiliary basis for exchange fitting 
RIJK  density fitting for both J and K type ERIs 
Density fitting (DF) (formerly known as resolution of identity (RI)) has to be toggled explicitly,
in addition to an AUX basis set, respectively.
Please mind that in QuMuLuS++ Coulomb type RI/DF is explcitly multipole accelerated (MARIJ)!
various integral thresholds: [keyword] [threshold]
[keyword]  description 
ERITHRESHOLD0  density adapted Schwarz screening threshold for J and K type ERIs. Default is 1.e14. 
ERITHRESHOLDJ  density adapted Schwarz screening threshold for J type ERIs. Default is 1.e14. 
ERITHRESHOLDK  density adapted Schwarz screening threshold for K type ERIs. Default is 1.e14. 
ERITHRESHOLD1  density adapted Schwarz screening threshold for twoelectron 1st derivatives. Default is 1.e10. 
ERITHRESHOLD2  density adapted Schwarz screening threshold for twoelectron 2nd derivatives. Default is 1.e10. 
QQR screening
QQR screening (J. Chem. Phys., 136(2012), 144107) of twoelectron type integrals is an
extension of the default Schwarz screening with respect to spatial aspects.
Please mind though, that according to the author himself (Simon A. Maurer), this is
"not a rigorous, but a highly approximative attempt".
This is found to be a very powerful method to amplify linear scaling in local methods,
but might easily screw up your computation as well...
Sometimes you have to gamble a bit with the internal threshold, in order to make it work at its best...
QQR
Toggles the QQR screening. Default is not to use it.
QQRTHRESHOLD [threshold]
Sets the QQR internal threshold for screening. Default is 1.e12.
postSCF
The postSCF phase is basically divided into population analysis attempts, plotting and/or property computation.
Only monopole analysis is default, all others have to be toggled explicily, by simply adding the [keyword]:
simple analysis
[keyword]  description 
MOS  plots the MO energies 
NPA  plots the MO and AO occupation numbers 
population analysis
[keyword]  description 
MULLIKEN  Mulliken population analysis 
MULLIKENE  Mulliken electron population analysis 
LOEWDIN  Loewdin population analysis 
LOEWDINE  Loewdin electron population analysis 
BADER  Bader population analysis (Comput. Mater. Sci., 36(2006), 254 and others) 
HIRSCHFELD  Hirschfeld population analysis (J. Chem. Phys., 126(2007), 144111) 
STOCKHOLDER  Stockholder population analysis (J. Chem. Phys., 131(2009), 144101) 
VORONOI  Voronoi population analysis (J. Comp. Chem., 25(2004), 189) 
MAYER  Mayer bond order analysis (Chem. Phys. Lett., 97(1983), 270) 
RESP  Resp population analysis 
multipole analysis
[keyword]  description 
DPOLES  dipole analysis 
QPOLES  quadrupole analysis 
OPOLES  octupole analysis 
basis set analysis
[keyword]  description 
COMPLETENESSPROFILE  oneelectron basis set completeness profiles weighted with MO coefficients 
spatial plots and spatial plot preparation
[keyword]  description 
MOLDEN  prepares a MOLDEN input file from a converged SCF run 
EMDCUBE  plots the EMD profile of a converged SCF run into a cube file 
ESPCUBE  plots the electrostatic potential of a converged SCF run into a cube file 
MOSCUBE [list]  plots a [list] (space delimited 1based indices) of MOs of a converged SCF run into cube files 
NOSCUBE [list]  plots natural orbitals (NOs) of a converged SCF run into cube files 
explicit derivatives
[keyword]  description 
GRADIENTS  1st cartesian derivatives with respect to atomic positions 
HESSIANS  2nd cartesian derivatives with respect to atomic positions 
NOT YET IMPLEMENTED:
frequencies and normal modes
[keyword]  description 
FREQUENCIES  computation of frequencies 
NORMALMODES  computation of normalmodes (only in addition to frequencies) 
geometry optimization
OPTIMIZE
Toggles the geometry optimization / minimization wrapper algorithm around the employed method.
OPTITERMIN [number]
Sets the minimum [number] of geometry minimization steps. Default is 1.
OPTITERMAX [number]
Sets the maximum [number] of geometry minimization steps. Default is 30.
OPTTHRESHOLDENERGY [threshold]
Sets the [threshold] for the change in two consecutive converged SCF energies. Default is 1.e8.
OPTTHRESHOLDRMSD [threshold]
Sets the [threshold] for the consecutive rootmeansquaredistance change of the geometry. Default is 1.e6.
MINIMIZER [method]
[method]  description 
GRADIENTDESCENT  simple gradient following 
FLETCHERREEVES  conjugate gradient with FletcherReeves update 
POLAKRIBIERE  conjugate gradient with PolakRibiere update 
MURTAGHSARGENT  quasiNewton method with MurthaghSargent update 
MURTAGHSARGENTPOWELL  quasiNewton method with MurthaghSargentPowell update 
DAVIDSONFLETCHERPOWELL  quasiNewton method with DavidsonFletcherPowell update 
BROYDENFLETCHERGOLDFARBSHANNO  quasiNewton method according to BFGS, but with the more stable Bofill update; default 
3rd party tools used by QuMuLuS++ during the computation
GCP [basis set name]
Stefan Grimme's generalized counterpoise correction.
See it's manual for valid values for [basis set name].
DFTD2 (['func' argument])
Stefan Grimme's D2 corrections to HF and DFT.
The function argument is optional.
If not specified, QuMuLuS++ will make an educated guess.
DFTD3 (['func' argument])
Stefan Grimme's D3 corrections to HF and DFT.
The function argument is optional.
If not specified, QuMuLuS++ will make an educated guess.
HF3C (['func' argument])
Stefan Grimme's HF/DFT3c [J. Comput. Chem. 34(2013) p.1672].
The '3c' denotes three corrections, i.e., a D3 correction, a gCP correction and an additional SRB correction, with the 'MINIX' basis set.
QuMuLuS++ computes the first two contributions with the respective 3rdparty tools.
The third term is computed internally, based on DFTD3 parameters.
Mind that HF3c actually is not a method extension, but a method on its own, based on the 'MINIX' basis set!
If you want to use this method with QuMuLuS++, therefore use "HF/DFT method + MINIX basis + HF3c keyword".
As mentioned, all corrections made are with the 'MINIX' basis set.
Composition of the MINIX basis set.
[element]  basis 
HHe, BNe  MINIS 
LiBe  MINIS+1(p) 
NaMg  MINIS+1(p) 
AlAr  MINIS+1(d) 
KZn  SV 
GaKr  SVP 
RbXe  def2SV(P) with ECP 
These tools are employed dynamically by QuMuLuS++ after the energy and derivative steps, respectively.
The computed correction terms are printed out explicitly, and the original values (energy, derivatives) are updated accordingly.
gimmicks and development (DO NOT USE  or do not complain!)
ERILISTER
This keyword toggles the listing of electron repulsion integrals. This is of no need and, therefore, disabled by default.
HF [HFTYPE]
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END
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The HF chunk toggles and contains information on a HartreeFock job.
[HFTYPE]  description 
RHF  restricted HartreeFock, i.e., RoothanHall 
ROHF  restricted open shell HartreeFock 
UHF  unrestricted HartreeFock, i.e., PopleNesbet 
none  QuMuLuS++ will decide, with its preference to RHF 
All common keywords can be used.
DFT [HFTYPE] [FUNCTIONAL]
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END
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The DFT chunk toggles and contains information on a density functional job,
employing the LibXC library (www.tddft.org).
[HFTYPE]  description 
RHF  restricted HartreeFock, i.e., RoothanHall 
ROHF  restricted open shell HartreeFock 
UHF  unrestricted HartreeFock, i.e., PopleNesbet 
[FUNCTIONAL]  description 
[functional]  setup via a predefined set of LibXC functionals, selected via a 'common' name (XALPHA, B3LYP, ...) 
XCK  explicit assembly via exchange (X), correlation (C), and optional kinetic (K) LibXC functionals (xc_funcs.h, LIBXC_FUNCS.h) 
[functional]  X  C  XC 
BLYP  XC_HYB_GGA_XC_B1LYP  XC_HYB_GGA_XC_B1LYP  yes 
B3LYP  XC_HYB_GGA_XC_B3LYP  XC_HYB_GGA_XC_B3LYP  yes 
B3LYPCAM  XC_HYB_GGA_XC_CAM_B3LYP  XC_HYB_GGA_XC_CAM_B3LYP  yes 
BP86  XC_HYB_GGA_XC_B3P86  XC_HYB_GGA_XC_B3P86  yes 
GOMBAS  XC_LDA_X  XC_LDA_C_GOMBAS  no 
PBE  XC_GGA_X_PBE  XC_GGA_C_PBE  no 
PBE0  XC_HYB_GGA_XC_PBEH  XC_HYB_GGA_XC_PBEH  yes 
PBE_SOL  XC_GGA_X_PBE_SOL  XC_GGA_C_PBE_SOL  no 
TETER93  XC_LDA_XC_TETER93  XC_LDA_XC_TETER93  yes 
TPSS  XC_MGGA_X_TPSS  XC_MGGA_C_TPSS  no 
TPSSH  XC_HYB_MGGA_XC_TPSSH  XC_HYB_MGGA_XC_TPSSH  yes 
WIGNER  XC_LDA_X  XC_LDA_C_XALPHA  no 
XALPHA  XC_LDA_X  XC_LDA_C_WIGNER  no 
XLYP  XC_GGA_XC_XLYP  XC_GGA_XC_XLYP  yes 
All common keywords can be used. Yet, some of them are not supported, such as derivatives and all related.
Method specific keywords in this context are as follows:
XFUNC [name]
If [FUNCTIONAL] was set to XCK, explicitly define an exchange type or combined echangecorrelation type LibXC functional (xc_funcs.h, LIBXC_FUNCS.h).
CFUNC [name]
If [FUNCTIONAL] was set to XCK, explicitly define a correlation type or combined echangecorrelation type LibXC functional (xc_funcs.h, LIBXC_FUNCS.h).
KFUNC [name]
If [FUNCTIONAL] was set to XCK, explicitly define a kinetic type LibXC functional (xc_funcs.h, LIBXC_FUNCS.h).
GRIDTYPEANGULAR [type]
[type]  description / reference 
LOBATTO  O. Treutler and R. Ahlrichs, J. Chem. Phys., 102(1994), 346 
LEBEDEV  V.I. Lebedev and D.N. Laikov, Doklady Mathematics, 59(1999), 477; default 
GRIDTYPERADIAL [type]
[type]  reference 
EM ([m : 2,3,4])  C. W. Murray and N. C. Handy and G. J. Laming, Mol. Phys., 78(1993), 997; EulerMcLaurin with optional m (default m=2) 
M1  O. Treutler and R. Ahlrichs, J. Chem. Phys., 102(1994), 346; M1 grid 
M2  O. Treutler and R. Ahlrichs, J. Chem. Phys., 102(1994), 346; M2 grid 
M3  O. Treutler and R. Ahlrichs, J. Chem. Phys., 102(1994), 346; M3 grid 
M4  O. Treutler and R. Ahlrichs, J. Chem. Phys., 102(1994), 346; M4 grid 
LOG2  M. E. Mura and P. J. Knowles, J. Chem. Phys., 104(1996), 9848; LOG2 grid 
LOG3  M. E. Mura and P. J. Knowles, J. Chem. Phys., 104(1996), 9848; LOG3 grid; default 
LOG4  M. E. Mura and P. J. Knowles, J. Chem. Phys., 104(1996), 9848; LOG4 grid 
GRIDNPOINTSANGULAR [value]
Demand a minimum of angular gridpoints, independent of the grid type. Default is: 80.
GRIDNPOINTSRADIAL [value]
Demand a minimum of radial gridpoints, independent of the grid type. Default is: 300.
GRIDWEIGHTS [type]
[type]  description / reference 
BECKE  grid parameters according to Becke 
STRATMANN  grid parameters according to Stratmann et al.; default 
GRIDPRUNETOLERANCE [threshold]
Pruning threshold for the grid, after Becke weights have been applied. Default is quite tight: 1.e14.
NOT YET IMPLEMENTED:
analytical 1st and 2nd derivatives 
no mGGA functionals: metaGGA is not yet officially supportet by LibXC 
no kinetic functionals: not yet officially supportet by LibXC, except for LDA 
RPA functionals 
Coulomb damped functionals 
omega functionals 
explicitly correlated functionals 
double hybrid functionals 
MP [HFTYPE] [MPTYPE] ([DFTTYPE])
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END
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The MP chunk toggles and contains information on a MoellerPlesset job.
[HFTYPE]  description 
RHF  restricted HartreeFock, i.e., RoothanHall 
ROHF  restricted open shell HartreeFock 
UHF  unrestricted HartreeFock, i.e., PopleNesbet 
[MPTYPE]  description 
MP2  MoellerPlesset pertubation theory of order 2 
[DFTTYPE]  this argument is optional, and the very same as the [FUNCTIONAL] keyword in a DFT setup. 
All common keywords can be used. Yet, some of them are not supported, such as derivatives and all related.
Method specific keywords in this context are as follows:
AUTOFREEZE
Occupied orbitals below a threshold energy of AUTOFREEZETHRESHOLDOCC hartree are frozen.
Virtual orbitals above a threshold energy of AUTOFREEZETHRESHOLDVIRT hartree are frozen.
AUTOFREEZETHRESHOLDOCC [threshold]
Occupied orbitals with energies lower than this threshold energy are frozen, if AUTOFREEZE is toggled. Default is 20 hartree.
AUTOFREEZETHRESHOLDVIRT [threshold]
Virtual orbitals with energies higher than this threshold energy are frozen, if AUTOFREEZE is toggled. Default is +40 hartree.
FREEZE [index numbers]
Explicitly freezes the listed orbitals (1based indices), delimited by spaces (e.g. "1 2 3 4"), independent of their energies.
AOCDDMP
Perform an AOCDDMPN computation instead of the default MOMPN.
RIMP
Employ resolutionofidentity / density fitting instead of the analytical integral evaluation.
Demands a general purpose auxiliary basis (i. e., not Coulomb, or exchange basis).
LAPLACEPOINTS [number]
The number of Laplace points for AOMP type computations. Default is 7.
RPA [HFTYPE] ([DFTTYPE])
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END
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The RPA chunk toggles and contains information on a RandomPhaseApproximation job.
[HFTYPE]  description 
RHF  restricted HartreeFock, i.e., RoothanHall 
ROHF  restricted open shell HartreeFock 
UHF  unrestricted HartreeFock, i.e., PopleNesbet 
[DFTTYPE]  this argument is optional, and the very same as the [FUNCTIONAL] keyword in a DFT setup. 
All common keywords can be used. Yet, some of them are not supported, such as derivatives and all related.
Method specific keywords in this context are as follows:
AUTOFREEZE
Occupied orbitals below a threshold energy of AUTOFREEZETHRESHOLDOCC hartree are frozen.
Virtual orbitals above a threshold energy of AUTOFREEZETHRESHOLDVIRT hartree are frozen.
AUTOFREEZETHRESHOLDOCC [threshold]
Occupied orbitals with energies lower than this threshold energy are frozen, if AUTOFREEZE is toggled. Default is 20 hartree.
AUTOFREEZETHRESHOLDVIRT [threshold]
Virtual orbitals with energies higher than this threshold energy are frozen, if AUTOFREEZE is toggled. Default is +40 hartree.
FREEZE [index numbers]
Explicitly freezes the listed orbitals (1based indices), delimited by spaces (e.g. "1 2 3 4"), independent of their energies.
AOCDDRPA
Perform an AOCDDRPA computation instead of the default MORPA.
RIRPA
Employ resolutionofidentity / density fitting instead of the analytical integral evaluation.
Demands a general purpose auxiliary basis (i. e., not Coulomb, or exchange basis).
LAPLACEPOINTS [number]
The number of Laplace points for AORPA type computations. Default is 7.
CI [CITYPE] ([DFTTYPE])
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END
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The CI chunk toggles and contains information on a Configuration Interaction job.
[CITYPE]  description 
CIS  single occupations 
CISD  single, and double occupations 
[DFTTYPE]  this argument is optional, and the very same as the [FUNCTIONAL] keyword in a DFT setup. 
NATURALORBITALS
Compute and use natural orbitals with CI. This is disabled by default, as it is an approximation,
however, this usually speeds up the computation to quite an amount.
All common keywords can be used.

PCM
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The PCM chunk toggles and contains information on a globally defined polarizable continuum model.
Its information is considerd to be as global as the geometry and basis set information, and equally controls all jobs.
CAVITY [type]
Toggles the [type] of tabulated atomic VdW radii used for the cavity construction:
[type]  reference 
UFF  Uniform Force Field paramaters, according to J. Am. Soc., 114(1992), 10024 
BONDI  VdW radii proposed by Bondi in J. Phys. Chem., 68(1964), 441 
LEBEDEV  Don't use any VdW radii, but employ Lebedev spheres. QChem does that and it's fine; (default) 
RESOLUTION [value]
The resolution parameter scales the number of tesserae, and is supposed to be in mathematical percent [0,1]. Default is 0.2. Not for LEBEDEV.
HYDROGENS [1/0 for include/exclude]
This keyword toggles the exclusion of Hydrogens from the cavity construction. Default is 1, i.e., Hydrogens are included.
MODEL [type]
Toggles the actual PCM method
[type]  description 
DPCM  the original formulation of the dielectricPCM 
CPCM  the conductorlike PCM (i.e., the COSMO model); default 
IEFPCM  the (isotropic) integral equation formalism PCM 
SS(V)PE  the surface and volume polarization for electrostatic model 
SOLVENT [solvent name]
Specifies the PCM solvent, i.e., the epsilon value via an internal database. Default is 'water'.
[solvent name]  epsilon 
1,1,1trichloroethane  7.0826 
1,1,2trichloroethane  7.1937 
1,2,4trimethylbenzene  2.3653 
1,2dibromoethane  4.9313 
1,2dichloroethane  10.125 
1,2ethanediol  40.245 
1,4dioxane  2.2099 
1bromo2methylpropane  7.7792 
1bromooctane  5.0244 
1bromopentane  6.269 
1bromopropane  8.0496 
1butanol  17.332 
1chlorohexane  5.9491 
1chloropentane  6.5022 
1chloropropane  8.3548 
1decanol  7.5305 
1fluorooctane  3.89 
1heptanol  11.321 
1hexanol  12.51 
1hexene  2.0717 
1hexyne  2.615 
1iodobutane  6.173 
1iodohexadecane  3.5338 
1iodopentane  5.6973 
1iodopropane  6.9626 
1nitropropane  23.73 
1nonanol  8.5991 
1octanol  9.8629 
1pentanol  15.13 
1pentene  1.9905 
1propanol  20.524 
2,2,2trifluoroethanol  26.726 
2,2,4trimethylpentan  1.9358 
2,4dimethylpentane  1.8939 
2,4dimethylpyridine  9.4176 
2,6dimethylpyridine  7.1735 
2bromopropane  9.3610 
2butanol  15.944 
2chlorobutane  8.3930 
2heptanone  11.658 
2hexanone  14.136 
2methoxyethanol  17.2 
2methyl1propanol  16.777 
2methyl2propanol  12.47 
2methylpentane  1.89 
2methylpyridine  9.9533 
2nitropropane  25.654 
2octanone  9.4678 
2pentanone  15.200 
2propanol  19.264 
2propen1ol  19.011 
e2pentene  2.051 
3methylpyridine  11.645 
3pentanone  16.78 
4heptanone  12.257 
4methyl2pentanone  12.887 
4methylpyridine  11.957 
5nonanone  10.6 
acetic_acid  6.2528 
acetone  20.493 
acetonitrile  35.688 
acetophenone  17.44 
aniline  6.8882 
anisole  4.2247 
benzaldehyde  18.220 
benzene  2.2706 
benzonitrile  25.592 
benzyl_alcohol  12.457 
bromobenzene  5.3954 
bromoethane  9.01 
bromoform  4.2488 
butanal  13.45 
butanoic_acid  2.9931 
butanone  18.246 
butanonitrile  24.291 
butyl_ethanoate  4.9941 
butylamine  4.6178 
nbutylbenzene  2.36 
secbutylbenzene  2.3446 
tertbutylbenzene  2.3447 
carbon_disulfide  2.6105 
carbon_tetrachloride  2.2280 
chlorobenzene  5.6968 
chloroform  4.7113 
alphachlorotoluene  6.7175 
ochlorotoluene  4.6331 
mcresol  12.44 
ocresol  6.76 
cyclohexane  2.0165 
cyclohexanone  15.619 
cyclopentane  1.9608 
cyclopentanol  16.989 
cyclopentanone  13.58 
decalin_(cis/trans_mixture)  2.196 
cisdecalin  2.2139 
ndecane  1.9846 
dibromomethane  7.2273 
dibutylether  3.0473 
odichlorobenzene  9.9949 
e1,2dichloroethene  2.14 
z1,2dichloroethene  9.2 
dichloromethane  8.93 
diethyl_ether  4.2400 
diethyl_sulfide  5.723 
diethylamine  3.5766 
diiodomethane  5.32 
diisopropyl_ether  3.38 
cis1,2dimethylcyclohexane  2.06 
dimethyl_disulfide  9.6 
n,ndimethylacetamide  37.781 
n,ndimethylformamide  37.219 
dimethylsulfoxide  46.826 
diphenylether  3.73 
dipropylamine  2.9112 
ndodecane  2.0060 
ethanethiol  6.667 
ethanol  24.852 
ethyl_ethanoate  5.9867 
ethyl_methanoate  8.3310 
ethyl_phenyl_ether  4.1797 
ethylbenzene  2.4339 
fluorobenzene  5.42 
formamide  108.94 
formic_acid  51.1 
nheptane  1.9113 
nhexadecane  2.0402 
nhexane  1.8819 
hexanoic_acid  2.6 
iodobenzene  4.5470 
iodoethane  7.6177 
iodomethane  6.8650 
isopropylbenzene  2.3712 
pisopropyltoluene  2.2322 
mesitylene  2.2650 
methanol  32.613 
methyl_benzoate  6.7367 
methyl_butanoate  5.5607 
methyl_ethanoate  6.8615 
methyl_methanoate  8.8377 
methyl_propanoate  6.0777 
nmethylaniline  5.9600 
methylcyclohexane  2.024 
nmethylformamide_(e/z mixture)  181.56 
nitrobenzene  34.809 
nitroethane  28.29 
nitromethane  36.562 
onitrotoluene  25.669 
nnonane  1.9605 
noctane  1.9406 
npentadecane  2.0333 
pentanal  10.00 
npentane  1.8371 
pentanoic_acid  2.6924 
pentyl_ethanoate  4.7297 
pentylamine  4.2010 
perfluorobenzene  2.029 
propanal  18.5 
propanoic_acid  3.44 
propanonitrile  29.324 
propyl_ethanoate  5.5205 
propylamine  4.9912 
pyridine  12.978 
tetrachloroethene  2.268 
tetrahydrofuran  7.4257 
tetrahydrothiophenes,sdioxide  43.962 
tetralin  2.771 
thiophene  2.7270 
thiophenol  4.2728 
toluene  2.3741 
transdecalin  2.1781 
tributylphosphate  8.1781 
trichloroethene  3.422 
triethylamine  2.3832 
nundecane  1.9910 
water  78.355 
xylene_(mixture)  2.3879 
mxylene  2.3478 
oxylene  2.5454 
pxylene  2.2705 
EPSILON [value]
In case a user wants to employ a solvent that is not part in the internal database listed above, or simply
wants to give the epsilon [value] explicitly, this can be done via this keyword. Default is 78.355 (for water).
The solvent's name will be adapted, if epsilon is known, or otherwise set to 'unknown'.
EPSILON_K [value]
The PCM models, besides DPCM, employ a quite empirical scaling function, determinated by comparing COSMO (unscaled) and
correct electrostatic solutesolvenyt energies: f(epsilon) = (epsilon  1) / (epsilon + epsilon_k).
In the original COSMO literature, this factor was empirically set to the default value of 0.5. Later on some reports came up that for
totally unpolarized systems, the factor should be reduced to zero. It's the user's choice to do so: default is 0.5.
NOT YET IMPLEMENTED:
Thermodynamic properties obtained from PCM contributions. This is on the list of tobeimplemented algorithms.
IMPLEMENTED, BUT NOT YET VALIDATED:
PCM is implemented on the d0, and d1 levels. d2 level is on the radar. All PCM usage has yet to be validated!
The general disclaimer 'no warranty' holds even more in here!

PESSCAN
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END
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The PESSCAN chunk toggles a potential energy surface scan.
This chunk is purposely set above all JOB chunks, so that any setting can be used to explore the PES!
E. g. a geometry optimization can be performed at each step!
The setup is linewise, each line containing infoamration on a bond, angle, or dihedral to be scanned:
[1st index] [2nd index] ([3rd index]) ([4th index]) [start] [step] [number of steps]
The indices (1based indices!) refer to atoms in the defined geometry.
Bonds are defined with two indices, angles with three and dihedrals with four indices, respectively.
The [start] and [step] values describe the start point of the variable to be screened, and the incremental step, supposed to be in the defined units.
UNIT [radial unit] [angular unit]
Default is BOHR and DEGREE.
[radial unit]  description 
BOHR  atomic unit, i.e., Bohr 
ANGSTROEM  Angstroem, i.e., 100 pm 
[angular unit]  description 
RAD  rad 
DEGREE  degree 

NEB
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END
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The NEB chunk toggles a VERY SIMPLE nudged elastic band optimization.
Use with great caution, and expect a lot of corner cutting...
If this computation is performed, all other gradient computations are skipped!
Any inmethod optimization, gradient computation and PESscan functionality is neglected!
NUMGEOMETRIES [number of geometries]
The number of to be defined geometries in the NEB optimization.
GEOMETRY[1based index] [source]
GEOMETRY[1based index][1based index] [source]
Defines one geometry in the NEB setup.
The first index (1) is the startpoint, the last index (NUMGEOMETRIES) is the endpoint
Two indices can be used to define a range, e.g. "GEOMETRY25" defines the 2nd to 5th geometry.
[source]  description 
GEOMETRY  take the geometry defined via the GEOMETRY chunk 
INTERPOLATED  interpolate this geometry in between the endpoints 
NEW  make this a new geometry; this expects a GEOMETRY childchunk to come 
INTERPOLTYPE [type]
Defines the type of interpolation, if INTERPOLATED wa schosen as [source]. Default is LINEAR.
[type]  description 
LINEAR  a linear, equidistant interpolation in between the start and endpoint 
OPTIMIZETYPE [type]
Defines the type of NEB optimization for this nudge in the band. Default is TWOSIDED..
[type]  description 
NONE  do not optimize, i.e. keep this nudge as it is 
STATIC  optimize the structure, but do not consider NEB gradients 
LEFTSIDED  optimize the structure, and take into account the "lefthand sided" NEB gradients 
RIGHTSIDED  optimize the structure, and take into account the "righthand sided" NEB gradients 
TWOSIDED  optimize the structure, and take into account all NEB gradients 
NEBMINITER [value]
Sets the minimum [number] of NEB iteration steps. Default is 1.
NEBMAXITER [value]
Sets the maximum [number] of NEB iteration steps. Default is 30.
NEBTHRESHOLDENERGY [threshold]
Sets the [threshold] for the change in two consecutive converged SCF energies. Default is 1.e8.
NEBTHRESHOLDRMSD [threshold]
Sets the [threshold] for the consecutive rootmeansquaredistance change of the geometry. Default is 1.e6.
