ISSN:
0040-5744
Keywords:
Key words: Analytic energy derivatives
;
Equation-of-motion coupled-cluster method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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, π*) state.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01133076
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