BASIS-SET SUPERPOSITION ERRORS IN TIGHTLY BOUND SYSTEMS

被引：29

作者：

PARASUK, V ^{[1
]}

ALMLOF, J ^{[1
]}

DELEEUW, B ^{[1
]}

机构：

[1] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 176卷 / 01期

关键词：

D O I：

10.1016/0009-2614(91)90001-P

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：

Basis-set superposition corrections to properties of tightly bound systems have been studied. The effects are demonstrated for two different properties: the dissociation energy of N2 and the geometrical conformation of C4. The definition of these corrections is somewhat ambiguous, since the constituent fragments are not always as well defined as in weakly bound systems. The energy effect of these corrections is significant, and usually amounts to several kcal/mol even with large basis sets.

引用

收藏

页码：1 / 6

页数：6

相关论文

共 14 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].

ALMLOF, J ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077

[2]

ALMLOF J, 1989, INT J QUANTUM CHEM S, V23, P345

[3] STABILITY AND PROPERTIES OF C-4 ISOMERS [J].

BERNHOLDT, DE ;

MAGERS, DH ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3612-3617

[4] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[5] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .2. WAVEFUNCTIONS FOR NH3+HCL-]NH4CL REACTION [J].

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (10) :3851-&

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[7] THE INTERACTING CORRELATED FRAGMENTS MODEL FOR WEAK-INTERACTIONS, BASIS SET SUPERPOSITION ERROR, AND THE HELIUM DIMER POTENTIAL [J].

LIU, B ;

MCLEAN, AD .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2348-2359

[8] ACCURATE CALCULATION OF ATTRACTIVE INTERACTION OF TWO GROUND-STATE HELIUM-ATOMS [J].

LIU, B ;

MCLEAN, AD .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (08) :4557-4558

[9] ISOMERS AND EXCITATION-ENERGIES OF C-4 [J].

MAGERS, DH ;

HARRISON, RJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (06) :3284-3290

[10]

PARASUK V, IN PRESS J CHEM PHYS