ParaGauss GPL, V3.2.1+
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Updated
Dec 19, 2014 - Fortran
ParaGauss GPL, V3.2.1+
Bandstructure calculations using the empirical pseudopotential method.
This repo contains all the fortran codes for quantum chemistry calculations .
CDFT Development Branch for CP2K
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Feature additions to CP2K-6.1
Set of quantum chemistry programs and libraries
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be installed and run from OpenMolcas.
eXternal OPTimizer for quantum chemistry
Brno Force Field program - alpha version
A FORTRAN library to numerically calculate the Boys function
forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.
sTDA-xTB Hamiltonian for ground state
Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method
Fortran code to investigate the Thermodynamics of PAH stepwise-hydrogenation reaction
A parallel Fortran program for calculation of ro-vibrational energy levels and lifetimes of ABA-molecules.
visual studio 2022 and intel OneAPI using smash2.30develop -does not compile, but sorts of works with Equation.com gfortran/mpi things in windows, lapack installation is a fiddly
Program to perform a liquid simulation in order to obtain the radial distribution function using a Monte Carlo approach. The program can use two different potential types, Lennard-Jones and Stillinger potentials.
Geometrical Counter-Poise Correction
Density matrix (P) tight-binding (TB)
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