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Title: Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

The theory of non-orthogonal spin-adaptation for closed-shell molecular systems is applied to coupled cluster methods with quadruple excitations (CCSDTQ). Calculations at this level of detail are of critical importance in describing the properties of molecular systems to an accuracy which can meet or exceed modern experimental techniques. Such calculations are of significant (and growing) importance in such fields as thermodynamics, kinetics, and atomic and molecular spectroscopies. With respect to the implementation of CCSDTQ and related methods, we show that there are significant advantages to non-orthogonal spin-adaption with respect to simplification and factorization of the working equations and to creating an efficient implementation. The resulting algorithm is implemented in the CFOUR program suite for CCSDT, CCSDTQ, and various approximate methods (CCSD(T), CC3, CCSDT-n, and CCSDT(Q))
Authors:
 [1] ;  [2]
  1. Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712 (United States)
  2. Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, University of Texas at Austin, Austin, Texas 78712 (United States)
Publication Date:
OSTI Identifier:
22416095
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; ALGORITHMS; APPROXIMATIONS; EQUATIONS; EXCITATION; FACTORIZATION; IMPLEMENTATION; KINETICS; SPECTROSCOPY; SPIN; THERMODYNAMICS