A hybrid GVB and CASSCF method is proposed, GVBCAS, in which a full CAS CI is performed amongst the active orbitals (the CAS part), and GVB type excitations are allowed amongst a set of GVB orbitals. We demonstrate that the computational effort required for the energy and gradients is little more th
โฆ LIBER โฆ
Complete active space valence bond method applied to chemical reactions
โ Scribed by Haruyuki Nakano; Kenichi Nakayama; Kimihiko Hirao
- Book ID
- 114143358
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 348 KB
- Volume
- 461-462
- Category
- Article
- ISSN
- 0166-1280
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