✦ LIBER ✦
A hybrid MC-SCF method: generalised valence bond (GVB) with complete active space SCF (CASSCF)
✍ Scribed by Simon Clifford; Michael J. Bearpark; Michael A. Robb
- Book ID
- 103035602
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 483 KB
- Volume
- 255
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 than that for a CASSCF calculation with the strongly occupied GVB orbitals allocated to the inactive space, and substantially less than that for a full CASSCF in the space of active + GVB orbitals. The efficacy of the method is illustrated with an example.