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Starred repositories

7 stars written in Perl
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A wrapper to run xtb inside Gaussian.

Perl 20 8 Updated Aug 18, 2020

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

Perl 16 11 Updated Jan 12, 2021

Perl tools for automating routine tasks encountered when running quantum chemistry computations.

Perl 9 2 Updated Jan 12, 2021

AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.

Perl 9 2 Updated Feb 11, 2020

Conformer generation on the cheap.

Perl 8 1 Updated Mar 19, 2022

The SnippetKick algorithm combines local with global search for molecules

Perl 2 2 Updated Feb 26, 2021

A software to analyze induced magnetic fields, chemical shielding, NICS and related properties.

Perl 2 1 Updated May 1, 2021