Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset, and density functional theory levels

被引：138

作者：

Simon, S

Duran, M ^{[1
]}

Dannenberg, JJ

机构：

[1] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain

[2] Univ Girona, Dept Chem, Girona 17071, Catalonia, Spain

[3] CUNY Hunter Coll, Dept Chem, New York, NY 10021 USA

[4] CUNY, Grad Sch, New York, NY 10021 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 11期

关键词：

D O I：

10.1021/jp9842188

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：

Counterpoise (CP) corrected optimizations of water dimer using the D95++(d,p) basis set at various levels of MP and DFT are presented. The MP2(full) calculations predict an interaction energy of -4.75 kcal/mol, close to the "MP2 limit" and to reported MP2 calculations with much large basis sets. DFT (B3PLYP) CP-corrected optimization provided the best interaction energy (-5.22 kcal/mol). The optimized O ... O separations are larger on the CP-optimized than on the uncorrected surface, as expected. These increases improve the separations predicted by DFT and worsen those predicted by the MP methods. However, the MP2 surface is so flat that the distortions of the O ... O separations needed to make the calculations agree with the experimental value require less than 0.1 kcal/mol.

引用

页码：1640 / 1643

页数：4

共 50 条

[21] A comparative study of the electronic structure of α-MnS (alabandite) calculated at the Hartree-Fock and Density Functional levels of theory
Tappero, R
Lichanot, A
CHEMICAL PHYSICS, 1998, 236 (1-3) : 97 - 105
[22] Comparison of Hartree-Fock, density functional, Moller-Plesset set perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond.
Niu, SQ
Hall, MB
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 148 - COMP
[23] ANALYTICAL GRADIENTS FOR UNRESTRICTED HARTREE-FOCK AND 2ND ORDER MOLLER-PLESSET PERTURBATION-THEORY WITH SINGLE SPIN ANNIHILATION
MCDOUALL, JJW
SCHLEGEL, HB
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (04): : 2363 - 2369
[24] Second-order Moller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems
Salvador, P
Mayer, I
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (13): : 5882 - 5889
[25] Performance of the Harris functional for extended basis sets at the Hartree-Fock and density functional levels
Cullen, J
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (05) : 637 - 648
[26] Comparison of Hartree-Fock, density functional, Moller-Plesset perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond
Niu, SQ
Hall, MB
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (07): : 1360 - 1365
[27] Structures and interaction energies of mixed dimers of NH3, H2O, and HF by Hartree-Fock, Moller-Plesset, and density-functional methodologies
Sosa, CP
Carpenter, JE
Novoa, J
CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY, 1996, 629 : 131 - 141
[28] Explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions
Bokhan, Denis
Bernadotte, Stephan
Ten-no, Seiichiro
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (08):
[29] POTENTIAL-ENERGY CURVES FOR TRANSITION-METAL DIMERS AND COMPLEXES CALCULATED BY THE APPROXIMATELY PROJECTED UNRESTRICTED HARTREE-FOCK AND MOLLER-PLESSET PERTURBATION (APUMP) METHODS
TAKAHARA, Y
YAMAGUCHI, K
FUENO, T
CHEMICAL PHYSICS LETTERS, 1989, 158 (1-2) : 95 - 101
[30] Effect of Hartree-Fock pseudopotentials on local density functional theory calculations
Tan, Hengxin
Li, Yuanchang
Zhang, S. B.
Duan, Wenhui
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (27) : 18844 - 18849

← 1 2 3 4 5 →