General valence bond theory for chemical reactions: formulation of the SOGVB wavefunction
Conference
·
OSTI ID:5400841
The formulation of an MCSCF wavefunction of the GVB (generalized valence - bond) type designed to deal with the changes occurring during chemical reactions is presented. As such, this wavefunction is labeled SOGVB (strongly orthogonal generalized valence - bond), overcomes one of the deficiencies of the more familiar Perfect-Pairing GVB wavefunction (GVB-PP) while retaining much of the computational simplicity of the Perfect-Pairing approximation.
- Research Organization:
- Mound Facility, Miamisburg, OH (USA)
- DOE Contract Number:
- AC04-76DP00053
- OSTI ID:
- 5400841
- Report Number(s):
- MLM-2737(OP); CONF-800726-1
- Country of Publication:
- United States
- Language:
- English
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