A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions.
Richard P. Muller, Jean-Marc Langlois, Murco N. Ringnalda, Richard A. Friesner, William A. Goddard III
Abstract
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.
Group Members
Muller, R. P., Langlois, J., Ringnalda, M. N., Friesner, R. A., & III, W. A. G. (1994). A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions.. *J. Chem. Phys.*, *100*(2), 1226–1235. https://doi.org/10.1063/1.466653