SCF THEORY OF INTERMOLECULAR INTERACTIONS WITHOUT BASIS SET SUPERPOSITION ERROR

被引：54

作者：

MAYER, I ^{[1
]}

VIBOK, A ^{[1
]}

机构：

[1] LAJOS KOSSUTH UNIV,INST THEORET PHYS,H-4010 DEBRECEN,HUNGARY

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 136卷 / 02期

关键词：

D O I：

10.1016/0009-2614(87)80427-X

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：

引用

页码：115 / 121

页数：7

共 20 条

[1] 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-&

[2] DOES THE BOYS AND BERNARDI FUNCTION COUNTERPOISE METHOD ACTUALLY OVERCORRECT THE BASIS SET SUPERPOSITION ERROR - REPLY [J].

COLLINS, JR ;

GALLUP, GA .

CHEMICAL PHYSICS LETTERS, 1986, 129 (03) :329-330

[3] THE FULL VERSUS THE VIRTUAL COUNTERPOISE CORRECTION FOR BASIS SET SUPERPOSITION ERROR IN SELF-CONSISTENT FIELD CALCULATIONS [J].

COLLINS, JR ;

GALLUP, GA .

CHEMICAL PHYSICS LETTERS, 1986, 123 (1-2) :56-61

[4] PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .1. METHOD [J].

DAUDEY, JP ;

CLAVERIE, P ;

MALRIEU, JP .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :1-15

[5] DOES THE BOYS AND BERNARDI FUNCTION COUNTERPOISE METHOD ACTUALLY OVERCORRECT THE BASIS SET SUPERPOSITION ERROR [J].

GUTOWSKI, M ;

VANDUIJNEVELDT, FB ;

CHALASINSKI, G ;

PIELA, L .

CHEMICAL PHYSICS LETTERS, 1986, 129 (03) :325-328

[6] THE BASIS SET SUPERPOSITION ERROR IN CORRELATED ELECTRONIC-STRUCTURE CALCULATIONS [J].

GUTOWSKI, M ;

VANLENTHE, JH ;

VERBEEK, J ;

VANDUIJNEVELDT, FB ;

CHALASINSKI, G .

CHEMICAL PHYSICS LETTERS, 1986, 124 (04) :370-375

[7]

GUTOWSKI M, IN PRESS J CHEM PHYS

[8]

HOBZA P, 1986, J MOL STRUC-THEOCHEM, V138, P377

[9] Non-empirical molecular orbital calculations on the protonation of carbon monoxide [J].

Jansen, H. B. ;

Ros, P. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (03) :140-143

[10] INFRARED-SPECTRUM AND STRUCTURE OF AN AMMONIA-CARBON DIOXIDE COMPLEX - COMPARISON BETWEEN ABINITIO MO CALCULATIONS AND MATRIX-ISOLATION RESULTS [J].

JONSSON, B ;

NELANDER, B .

CHEMICAL PHYSICS, 1977, 25 (02) :263-269

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