Chemistry - Musharof Chy
Dalton Quantum Chemistry Program
Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the pro...
General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
Quantum Chemistry
Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, ...
TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for b...
MOLPRO
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintai...
FSatom
Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Mo...
Tonto
Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" fi...
Natural Bond Orbital (NBO)
Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond order...
WIEN 2k
Fortran 90 code to perform electronic structure calculations of solids using density functional the...
Graphatom
Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom ...
Projector Augmented Wave (PAW)
The program atompaw generates projector and basis functions which are needed for performing electro...