Software resources and connected projects related to the lab’s computational work.
Selected projects connected to the lab's computational work.
QMCF2 is a scientific software project for molecular dynamics simulations based on the Quantum Mechanical Charge Field method. Developed for computational chemistry research, it provides a specialized framework for studying molecular systems with a quantum-mechanics-based approach. As the second generation of the QMCF package, it builds on earlier work with an updated and improved implementation.
Open project
QuMuLuS++ is an open-source quantum chemistry program designed to calculate molecular properties using wave-function methods and pseudopotentials. It supports core computational approaches such as Hartree-Fock, density functional theory, Møller-Plesset methods, and configuration interaction, making it a focused tool for research and advanced molecular modeling.
Open project