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
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Release files for qcmr.vbcas 0.5.1
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Source distribution (sdist)
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| qcmr_vbcas-0.5.1.tar.gz | 240.6 kB | Without provenance | Details for qcmr_vbcas-0.5.1.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
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| qcmr_vbcas-0.5.1-py3-none-any.whl | Python 3 | none | any | Details for qcmr_vbcas-0.5.1-py3-none-any.whl |
Total release size: 247.7 kB
Release files / qcmr_vbcas-0.5.1.tar.gz
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Release files / qcmr_vbcas-0.5.1-py3-none-any.whl
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| Size | 7.0 kB |
| Tags | Python 3 |
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