This repo contains all the fortran codes for quantum chemistry calculations .
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Updated
Jun 30, 2018 - Fortran
This repo contains all the fortran codes for quantum chemistry calculations .
Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method
Implementation of the vc-sqnm and sqnm optimization algorithms in C++
Brno Force Field program - alpha version
CDFT Development Branch for CP2K
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
Feature additions to CP2K-6.1
Fortran code to investigate the Thermodynamics of PAH stepwise-hydrogenation reaction
ParaGauss GPL, V3.2.1+
Estimate ovality of molecules 🌐
QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.
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.
(just a demo now)An open-source package based on ab-initio Quantum Chemistry methods.
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.
Richmol is for variational simulations of molecular nuclear motion dynamics in fields
A parallel Fortran program for calculation of ro-vibrational energy levels and lifetimes of ABA-molecules.
Multi-Methods for Molecules and Condensed Systems
Basic tools for molecular modeling manipulations
A FORTRAN library to numerically calculate the Boys function
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