Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions,implementation and application to theS
1 state of HFCO |
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Authors: | John F Stanton Jürgen Gauss |
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Institution: | (1) Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, 78712 Austin, TX, USA;(2) Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe, D-76128 Karlsruhe, Germany |
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Abstract: | Summary The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, *) state. |
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Keywords: | Analytic energy derivatives Equation-of-motion coupled-cluster method |
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