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
SPRKKR tools for generating compounds and submitting jobs
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.
Calculates the DFT-C correction for basis set superposition error.
Origen is the ORCA Input Generator. You know what it does, right?
PyFragment -- condensed phase quantum chemistry with Python
Prototyping software for quantum chemistry method development
Python script to correct misformated x, y, and z coordinates output by Q Chem simulations.
Tunneling Correction to Chemical Kinetics
Funciones para la evaluación energética y gráficas de los diferentes casos que se estudian en Química Cuántica
Addition and removal energies of circular quantum dots
Implementation of local algorithms within pyscf
Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.
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