Time‐dependent coupled‐cluster calculations of polarizabilities and dispersion energy coefficients

Wheatley, Richard J.

doi:10.1002/jcc.20801

Cited by 27 publications

(20 citation statements)

References 27 publications

(17 reference statements)

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“…The dynamic polarizabilities are localised in the same way as the static polarizabilities. This integral is evaluated using five-point numerical quadrature [21]. In order to reduce the amount of data presented, spherically averaged C 6 , C 8 , and C 10 dispersion coefficients (C …”

Section: Theorymentioning

confidence: 99%

Local polarizabilities and dispersion energy coefficients

Wheatley

Lillestolen

2008

Mol. Phys.

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International audienceStatic and dynamic polarizabilities of atoms and functional groups within molecules are calculated from the response of the distributed multipoles to different applied potentials, using a newly developed localisation scheme. The methodology, described here in full for the first time, is based entirely on first-principles calculations. It gives physically reasonable and transferable polarizabilities and dispersion energy coefficients, for multipole components up to at least octopole. Polarizabilities and dispersion energy coefficients determined using this method are used to calculate induction and dispersion energies which are compared with ab initio energies calculated at the Coupled Hartree-Fock level of theory. The localized polarizabilities and dispersion energy coefficients are shown to be an improvement over the corresponding molecular values, in terms of both absolute accuracy as well as convergence properties

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Section: Theorymentioning

confidence: 99%

Local polarizabilities and dispersion energy coefficients

Wheatley

Lillestolen

2008

Mol. Phys.

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“…The same basis sets as in ref. 11 were used, i.e. the augmented Dunning basis sets, aug-cc-pVXZ (X = D, T, Q), as well as modified Dunning basis sets, denoted as SPTZ and SPQZ.…”

Section: Resultsmentioning

confidence: 99%

“…9 The former approach has been exploited in more detail and so far resulted in various truncated coupled cluster models of molecular properties of the second and higher orders, like TD-CC2 (CC with a full inclusion of single excitations and an approximate inclusion of double excitations), 10 TD-CCSD (CC truncated after single and double excitations), 8 orbital-relaxed TD-CCSD, 11 TD-CC3 (an approach analogous to CC2 with triple excitations treated on the lowest possible level), 12 and even TD-CCSDT (CC truncated after single, double, and triple excitations). 13 In the context of this work the TD-CC2 approach, presented for the first time by Christiansen et al 10 is of particular interest.…”

Section: Introductionmentioning

confidence: 99%

XCC2—a new coupled cluster model for the second-order polarization propagator

Korona

2010

Phys. Chem. Chem. Phys.

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A new coupled cluster model of the polarization propagator, denoted as XCC2, is presented. The XCC2 approach employs time-independent coupled cluster theory of polarization propagators of Moszynski et al. [Collect. Czech. Chem. Commun., 2005, 70, 1109] and excitation operators from the time-dependent (TD) CC2 method. The performance of XCC2 was investigated by calculating static and dynamic dipole polarizabilities for a test set of over 20 molecules and comparing them with TD-CCSD results. The quality of XCC2 dispersion coefficients for several noncovalent molecular complexes was also tested against the benchmark values. This numerical study reveals that the average percent error of XCC2 is significantly reduced in comparison to the TD-CC2 method (4-fold reduction for the mean polarizabilities and 2-fold reduction for anisotropic polarizabilities is observed). Since the computational requirements of both XCC2 and TD-CC2 methods are virtually the same, the new XCC2 method can be viewed as a practical alternative for TD-CC2 for property calculations, giving the second-order polarization propagators of near-CCSD quality in many cases, but retaining at the same time the lower computational cost of the TD-CC2 model.

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“…We evaluated the interaction energies using MP2, CCSD and CCSD (T) methods [11], applying the full counterpoise correction, with SP-aug-cc-pVQZ basis set [12].…”

Section: Methodsmentioning

confidence: 99%

On the interaction in the water–carbon dioxide complex

Tulegenov

2011

Chemical Physics Letters

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Time‐dependent coupled‐cluster calculations of polarizabilities and dispersion energy coefficients

Cited by 27 publications

References 27 publications

Local polarizabilities and dispersion energy coefficients

Local polarizabilities and dispersion energy coefficients

XCC2—a new coupled cluster model for the second-order polarization propagator

On the interaction in the water–carbon dioxide complex

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