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Gradients in valence bond theory

✍ 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 An efficient algorithm for energy gradients in valence bond theory with nonorthogonal orbitals is presented. A general Hartree‐Fock‐like expression for the Hamiltonian matrix element between valence bond (VB) determinants is derived by introducing a transition density matrix. Analytical

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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

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