An efficient algorithm for energy gradients and orbital optimization in valence bond theory

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 expressions...

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Publié dans:	Journal of computational chemistry. - 1984. - 30(2009), 3 vom: 15. Feb., Seite 399-406
Auteur principal:	Song, Lingchun (Auteur)
Autres auteurs:	Song, Jinshuai, Mo, Yirong, Wu, Wei
Format:	Article en ligne
Langue:	English
Publié:	2009
Accès à la collection:	Journal of computational chemistry
Sujets:	Journal Article Research Support, Non-U.S. Gov't