论文信息 - The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve

The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve

Abstract It is shown how the orbitals in a completely general multi-structure valence-bond wavefunction may be optimised, using the generalised Brillouin theorem. The resulting VB SCF method is a powerful generalisation of the MC SCF method, to permit the use of non-orthogonal orbitals. Some test calculations on OH are reported.

J. H. van Lenthe | G. G. Balint-Kurti | J. -. Lenthe

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