New implementation of molecular double point‐group symmetry in four‐component relativistic Gaussian‐type spinors |
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| Authors: | Takeshi Yanai Robert J Harrison Takahito Nakajima Yasuyuki Ishikawa Kimihiko Hirao |
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| Institution: | 1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, P. O. Box 2008, MS6367, Oak Ridge, Tennessee 37831‐6367, USAComputer Science and Mathematics Division, Oak Ridge National Laboratory, P. O. Box 2008, MS6367, Oak Ridge, Tennessee 37831‐6367, USA;2. Computer Science and Mathematics Division, Oak Ridge National Laboratory, P. O. Box 2008, MS6367, Oak Ridge, Tennessee 37831‐6367, USA;3. Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo, PREST, Japan Science and Technology Agency (JST), Tokyo 113‐8656, Japan;4. Department of Chemistry and the Chemical Physics Program, University of Puerto Rico, Rio Piedras Campus, P. O. Box 23346, San Juan, Puerto Rico 00931‐3346, USA;5. Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo, Tokyo 113‐8656, Japan |
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| Abstract: | 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 Au2 and the density functional theory (DFT) calculation with the B3LYP functional on octahedral UF6, in which the highest symmetries used are, respectively, C and D . The four‐component B3LYP equilibrium geometry of UF6 is reported. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | four‐component method relativistic method double‐group symmetry UF6 |
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