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
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
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