TY - JOUR

T1 - Parallel implementation of the four-component relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions

AU - Ebisuzaki, Ryo

AU - Watanabe, Yoshihiro

AU - Kawashima, Yukio

AU - Nakano, Haruyuki

N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.

PY - 2011/4/12

Y1 - 2011/4/12

N2 - A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d-d excitation energies of the platinum halide complexes, [PtCl 4]2-, [PtBr4]2-, and [PtCl 6]2- and to the 6p-7s and 6p-7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.

AB - A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d-d excitation energies of the platinum halide complexes, [PtCl 4]2-, [PtBr4]2-, and [PtCl 6]2- and to the 6p-7s and 6p-7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.

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U2 - 10.1021/ct2000205

DO - 10.1021/ct2000205

M3 - Article

AN - SCOPUS:79954524310

SN - 1549-9618

VL - 7

SP - 998

EP - 1005

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 4

ER -