On basis set superposition error corrected stabilization energies for large n-body clusters

被引：12

作者：

Walczak, Katarzyna ^{[1
]}

Friedrich, Joachim ^{[2
]}

Dolg, Michael ^{[1
]}

机构：

[1] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany

[2] Tech Univ Chemnitz, Inst Chem, D-09111 Chemnitz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 13期

关键词：

PLESSET PERTURBATION-THEORY; MOLECULAR-ORBITAL METHODS; LOCAL CORRELATION METHOD; CONSISTENT-FIELD METHOD; ELECTRON CORRELATION; AB-INITIO; INCREMENTAL SCHEME; EXPANSION; SYMMETRY; IMPLEMENTATION;

D O I：

10.1063/1.3644961

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. (C) 2011 American Institute of Physics. [doi:10.1063/1.3644961]

引用

页数：11

共 81 条

[21] Gianinetti E, 1996, INT J QUANTUM CHEM, V60, P157, DOI 10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO
[22] 2-C
[23] Accurate Methods for Large Molecular Systems
Gordon, Mark S.
Mullin, Jonathan M.
Pruitt, Spencer R.
Roskop, Luke B.
Slipchenko, Lyudmila V.
Boatz, Jerry A.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (29) : 9646 - 9663
[24] Basis-set convergence in correlated calculations on Ne, N2, and H2O
Halkier, A
Helgaker, T
Jorgensen, P
Klopper, W
Koch, H
Olsen, J
Wilson, AK
[J]. CHEMICAL PHYSICS LETTERS, 1998, 286 (3-4) : 243 - 252
[25] A COMPARISON OF THE EFFICIENCY AND ACCURACY OF THE QUADRATIC CONFIGURATION-INTERACTION (QCISD), COUPLED CLUSTER (CCSD), AND BRUECKNER COUPLED CLUSTER (BCCD) METHODS
HAMPEL, C
PETERSON, KA
WERNER, HJ
[J]. CHEMICAL PHYSICS LETTERS, 1992, 190 (1-2) : 1 - 12
[26] Local treatment of electron correlation in coupled cluster theory
Hampel, C
Werner, HJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) : 6286 - 6297
[27] BSSE-free SCF theories:: a comment
Hamza, A
Vibók, A
Halász, GJ
Mayer, I
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 501 : 427 - 434
[28] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
HEHRE, WJ
STEWART, RF
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) : 2657 - +
[29] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
HEHRE, WJ
DITCHFIELD, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2257 - +
[30] Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlation and dispersion terms
Iwata, Suehiro
Nagata, Takeshi
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117 (01) : 137 - 144

← 1 2 3 4 5 6 7 8 9 →