SYSTEMATIC STUDY OF BASIS SET SUPERPOSITION ERRORS IN THE CALCULATED INTERACTION ENERGY OF 2 HF MOLECULES

被引：677

作者：

SCHWENKE, DW

TRUHLAR, DG

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 82卷 / 05期

关键词：

D O I：

10.1063/1.448335

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：2418 / 2426

页数：9

共 35 条

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[2] INTERMOLECULAR FORCES IN SIMPLE SYSTEMS [J].

AHLRICHS, R ;

PENCO, R ;

SCOLES, G .

CHEMICAL PHYSICS, 1977, 19 (02) :119-130

[3] ABINITIO STUDIES ON HYDROGEN-BONDED CHAINS .2. EQUILIBRIUM GEOMETRY AND VIBRATIONAL-SPECTRA OF THE BENT CHAIN OF HYDROGEN-FLUORIDE MOLECULES [J].

BEYER, A ;

KARPFEN, A .

CHEMICAL PHYSICS, 1982, 64 (03) :343-357

[4] INTERACTION OF METHANE AND METHANOL WITH WATER [J].

BOLIS, G ;

CLEMENTI, E ;

WERTZ, DH ;

SCHERAGA, HA ;

TOSI, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (03) :355-360

[5] 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-&

[6] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].

CADE, PE ;

HUO, WM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&

[7] NUMERICAL HARTREE-FOCK CALCULATIONS FOR N-2, FH, AND CO - COMPARISON WITH OPTIMIZED LCAO RESULTS [J].

CHRISTIANSEN, PA ;

MCCULLOUGH, EA .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) :1877-1882

[8] FINITE-FIELD MANY-BODY PERTURBATION-THEORY .4. BASIS SET OPTIMIZATION IN MBPT CALCULATIONS OF MOLECULAR-PROPERTIES - MOLECULAR QUADRUPOLE-MOMENTS [J].

DIERCKSEN, GHF ;

SADLEJ, AJ .

THEORETICA CHIMICA ACTA, 1983, 63 (01) :69-82

[9]

DUNNING TH, COMMUNICATION

[10]

DUPUIS M, 1960, QG01 LBL NAT RES COM, P60

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