Journal of Chemical Physics, Vol.100, No.2, 1226-1235, 1994
A Generalized Direct Inversion in the Iterative Subspace Approach for Generalized Valence-Bond Wave-Functions
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.
Keywords:LOW-LYING STATES;CONVERGENCE ACCELERATION;EFFECTIVE POTENTIALS;OPEN-SHELL;OXO BONDS;OPTIMIZATION;EPOXIDATION;METATHESIS;COMPLEXES;WAVEFUNCTIONS