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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
[Image: see text] We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced gro...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2019
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6740157/ https://ncbi.nlm.nih.gov/pubmed/31348645 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00476 |
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