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zeige Details Muller, Richard P.., Langlois, Jean-Marc., ... A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 100, No. 2 (1994), p. 1226-1235
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1994
We present a greatly improved method for converging generalized valence bond (GVB) self-consistent wave functions. This method starts with the direct inversion in the interative subspace (DIIS) ideas of Pulay. Previously implemented DIIS methods were limited to special cases: closed-shell Hartree–Fock (HF), restricted open-shell HF, or a single pair GVB wave function. Here we extend this method to general wave functions including arbitrary numbers of closed-shell, restricted open-shell, and GVB orbitals (including second-order orbital mixing terms). The efficacy of GVB-DIIS is illustrated by applying it to several cases (including GVB wave functions with up to ten pairs) and comparing with other standard methods.
beteiligte Personen: Muller, Richard P.. , Langlois, Jean-Marc. , Ringnalda, Murco N.. , Friesner, Richard A.. , Goddard, William A..
Format: Elektronisch
Sprache: English
Erschienen: 1994.
Serie: AIP Digital Archive [Dig. Serial]
Schlagwörter:
URL: http://dx.doi.org/10.1063/1.466653

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