This repository contains Python scripts for manipulating files in "xyz" format
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Updated
Feb 27, 2010 - Python
This repository contains Python scripts for manipulating files in "xyz" format
ParaGauss GPL, V3.2.1+
SPRKKR tools for generating compounds and submitting jobs
Input files and examples of how to use various electronic structure theory methods and packages.
A Program for the calculation of electronic couplings with various methods
generate GTO basis sets using polynomial expansion.scripted in python to worked with PSI4.
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
A Java-based WebApp that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software
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