Universität zu Köln

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method. J. Chem. Phys., 140 (4). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The third-order incremental dual-basis set zero-buffer approach was combined with CCSD(T)-F12x (x = a, b) theory to develop a new approach, i.e., the inc3-db-B0-CCSD(T)-F12 method, which can be applied as a black-box procedure to efficiently obtain the near complete basis set (CBS) limit of the CCSD(T) energies also for large systems. We tested this method for several cases of different chemical nature: four complexes taken from the standard benchmark sets S66 and X40, the energy difference between isomers of water hexamer and the rotation barrier of biphenyl. The results show that our method has an error relative to the best estimation of CBS energy of only 0.2 kcal/mol or less. By parallelization, our method can accomplish the CCSD(T)-F12 calculations of about 60 correlated electrons and 800 basis functions in only several days, which by standard implementation are impossible for ordinary hardware. We conclude that the inc3-db-B0-CCSD(T)-F12a/AVTZ method, which is of CCSD(T)/AV5Z quality, is close to the limit of accuracy that one can achieve for large systems currently. (C) 2014 AIP Publishing LLC.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Zhang, Jun UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-448199
DOI:	10.1063/1.4862826
Journal or Publication Title:	J. Chem. Phys.
Volume:	140
Number:	4
Date:	2014
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRON CORRELATION METHODS; 2ND-ORDER PERTURBATION-THEORY; LOCAL CORRELATION TREATMENT; COUPLED-CLUSTER; AB-INITIO; CORRELATION-ENERGY; WATER HEXAMER; RELATIVE ENERGIES; BIPHENYL DERIVATIVES; HYDROGEN-FLUORIDE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/44819