carlosborca

Carlos H. Borca's repositories

Set of scripts to automate the calculation of crystal lattice energies.

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Automated scripts to pre- and post-process Psi4 I/O files

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Automated conformational search with a genetic algorithm interfaced with a Psi4-input generator for conformers that requires only SMILES as input

Language:PythonGPL-3.0100

My personal web page

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Set of scripts to execute quantum chemical calculations subsequently.

Language:PythonLGPL-3.0000

Parallel implementation of the Effective Fragment Potential Method

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Auto-rename media according to their creation date and time à la Dropbox

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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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Materials from the MolSSI workshop at SETCA 2019

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