## Abstract An efficient algorithm for energy gradients in valence bond theory with nonorthogonal orbitals is presented. A general HartreeβFockβlike expression for the Hamiltonian matrix element between valence bond (VB) determinants is derived by introducing a transition density matrix. Analytical
Gradients in valence bond theory
β Scribed by Fokke Dijkstra; Joop H. van Lenthe
- Book ID
- 108313023
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 64 KB
- Volume
- 310
- Category
- Article
- ISSN
- 0009-2614
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## Abstract van Lenthe, Broer, and Rashid made comments on our 2009 paper [Song et al., J. Comput. Chem. 2009, 30, 399] by criticizing that we did not properly reference the work by Broer and Nieuwpoort in 1988 [Broer and Nieuwpoort, Theor. Chim. Acta. 1988, 73, 405], and we favorably compared our
## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis