Carlos H. Borca's repositories
CrystaLattE
Set of scripts to automate the calculation of crystal lattice energies.
Psi4Toolbox
Automated scripts to pre- and post-process Psi4 I/O files
Smiles4Psi
Automated conformational search with a genetic algorithm interfaced with a Psi4-input generator for conformers that requires only SMILES as input
carlosborca.github.io
My personal web page
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ChainedExecution
Set of scripts to execute quantum chemical calculations subsequently.
libefp
Parallel implementation of the Effective Fragment Potential Method
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NameDaTaken
Auto-rename media according to their creation date and time à la Dropbox
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psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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SETCA2019
Materials from the MolSSI workshop at SETCA 2019
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