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Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis
In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5464961/ https://ncbi.nlm.nih.gov/pubmed/29166042 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4984591 |
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