Literature DB >> 21895171

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions.

Julien Toulouse1, Wuming Zhu, Andreas Savin, Georg Jansen, János G Ángyán.   

Abstract

We explore different variants of the random phase approximation to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated density-functional theory, i.e., by combining the long-range random phase approximations with short-range density-functional approximations. We perform tests on the rare-gas dimers He(2), Ne(2), and Ar(2), and on the weakly interacting molecular complexes of the S22 set of Jurečka et al. [P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The two best variants correspond to the ones originally proposed by Szabo and Ostlund [A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)]. With range separation, they reach mean absolute errors on the equilibrium interaction energies of the S22 set of about 0.4 kcal/mol, corresponding to mean absolute percentage errors of about 4%, with the aug-cc-pVDZ basis set.
© 2011 American Institute of Physics

Year:  2011        PMID: 21895171     DOI: 10.1063/1.3626551

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.

Authors:  Dipankar Roy; Mateusz Marianski; Neepa T Maitra; J J Dannenberg
Journal:  J Chem Phys       Date:  2012-10-07       Impact factor: 3.488

2.  Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies.

Authors:  Arno Förster
Journal:  J Chem Theory Comput       Date:  2022-09-23       Impact factor: 6.578

  2 in total

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