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hphratchian/VibFreqAnalysis

Stars
1
Language
Fortran
License
Apache License 2.0
Created about 5 years ago
Updated about 1 year ago

hphratchian/VibFreqAnalysis

hphratchian

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This program demonstrates how vibrational analysis is done. This repo requires the MQC package.

spinProjection

This program carries out spin-projection for unrestricted Hartree-Fock theory.

deltaMP2

This repo includes a program for computing delta-MP2 energies, transition dipoles, and related properties.

spinContaminationChecker

A program to carry out spin contamination checks, analysis, and related models.

vimFiles