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New implementation of molecular double point‐group symmetry in four‐component relativistic Gaussian‐type spinors
Author(s) -
Yanai Takeshi,
Harrison Robert J.,
Nakajima Takahito,
Ishikawa Yasuyuki,
Hirao Kimihiko
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21266
Subject(s) - spinor , homogeneous space , symmetry (geometry) , gaussian , symmetry group , physics , quantum mechanics , molecular symmetry , group (periodic table) , mathematical physics , component (thermodynamics) , molecule , mathematics , geometry
A new, practical implementation of double‐group symmetry to relativistic Gaussian spinors is presented for four‐component relativistic molecular calculations. We show that the systematic adaptability to irreducible representations under arbitrary point‐group symmetry, as well as Kramers (time‐reversal) symmetry, is inherent in the present basis spinors, which possess the analytic structure of Dirac atomic spinors. The implementation of double‐group symmetry entails significant computational efficiencies in the relativistic second‐order Møller–Plesset perturbation calculation on Au 2 and the density functional theory (DFT) calculation with the B3LYP functional on octahedral UF 6 , in which the highest symmetries used are, respectively, C 6 h *and D 4 h * . The four‐component B3LYP equilibrium geometry of UF 6 is reported. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007