Metadata-Version: 2.1
Name: qcmr.vbcas
Version: 0.5.1
Summary: VB-analysis of CAS-CI expansion
Author-Email: Mariusz Radon <mariusz.radon@uj.edu.pl>
License: MIT
Requires-Python: >=3.8
Requires-Dist: roman>=4.2
Requires-Dist: wrapfile>=0.1
Requires-Dist: pandas>=1.5.2
Requires-Dist: numpy>=1.23.5
Requires-Dist: matplotlib>=3.7.4
Description-Content-Type: text/markdown

# qcmr.vbcas

VB-CAS = Valence Bond (VB) analysis of CASSCF wave function
in the basis of (partially) localized orbitals.

The tool supports VB-CAS analysis to calculate cumulative
percentage contributions of various resonance structures
based on [Open]Molcas RASSCF output files. It can also 
produce simple piechart out of the results.

For description and examples of VB-CAS analyses,
see the following papers (DOIs):
10.1016/j.jcat.2020.07.018,
10.3390/molecules26061511,
10.1039/c5cp07452e,
10.1021/jp910220r

