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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems
We propose an efficient general strategy for generating initial orbitals for generalized valence bond (GVB) calculations which makes routine black-box GVB calculations on large systems feasible. Two schemes are proposed, depending on whether the restricted Hartree-Fock (RHF) wavefunction is stable (...
Gorde:
| Argitaratua izan da: | J Chem Theory Comput |
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| Egile Nagusiak: | , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2018
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7721201/ https://ncbi.nlm.nih.gov/pubmed/30481019 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00854 |
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