THE INFRARED-SPECTRUM OF WATER - BASIS SET DEPENDENCE AT THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) LEVEL OF THEORY

被引：14

作者：

KOCH, H

SCUSERIA, GE

SCHEINER, AC

SCHAEFER, HF

机构：

[1] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

[2] UNIV GEORGIA,SCH CHEM SCI,ATHENS,GA 30602

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 149卷 / 01期

关键词：

D O I：

10.1016/0009-2614(88)80360-9

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：118 / 122

页数：5

共 26 条

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[2] THE QUARTIC FORCE-FIELD OF H2O DETERMINED BY MANY-BODY METHODS .2. EFFECTS OF TRIPLE EXCITATIONS
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[3] BARTLETT RJ, 1984, ADV THEORIES COMPUTA
[4] BESLER BH, IN PRESS J CHEM PHYS
[5] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
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[6] DIPOLE-MOMENT OF WATER FROM STARK MEASUREMENTS OF H2O, HDO, AND D2O
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BEERS, Y
KLEIN, GP
ROTHMAN, LS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) : 2254 - 2259
[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[9] HIGHER-ORDER ELECTRON CORRELATION-EFFECTS IN TRIATOMIC POTENTIAL-ENERGY SURFACES - STRETCHING VIBRATIONS OF HCN AND HNC
DYKSTRA, CE
SECREST, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) : 3967 - 3972
[10] GAW JF, 1984, ANN REPT PROGR CHE C, V81, P291

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