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  • 1
    ISSN: 1432-2234
    Keywords: 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
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    ISSN: 1432-2234
    Keywords: Energy correction ; Doublet radicals ; Singles approximation ; Doubles approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans' approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 3
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 4
    ISSN: 0040-5744
    Keywords: Key words: Energy correction ; Doublet radicals ; Singles approximation ; Doubles approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans’ approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
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