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Vibrational heat-bath configuration interaction
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected CI approach that uses a simple criterion to identify import...
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| Udgivet i: | J Chem Phys |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
AIP Publishing LLC
2021
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7889291/ https://ncbi.nlm.nih.gov/pubmed/33607897 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0035454 |
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