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Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

✍ Scribed by Krylov, Anna I.; Sherrill, C. David; Head-Gordon, Martin


Book ID
120090915
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
483 KB
Volume
113
Category
Article
ISSN
0021-9606

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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