THE EFFECTS OF TRIPLE AND QUADRUPLE EXCITATIONS IN CONFIGURATION-INTERACTION PROCEDURES FOR THE QUANTUM-MECHANICAL PREDICTION OF MOLECULAR-PROPERTIES

被引：34

作者：

LEE, TJ

REMINGTON, RB

YAMAGUCHI, Y

SCHAEFER, HF

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 01期

关键词：

D O I：

10.1063/1.455482

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：408 / 422

页数：15

共 77 条

[1] BARTLETT RJ, 1986, GEOMETRICAL DERIVATI
[2] FULL CL BENCHMARK CALCULATIONS ON N-2, NO, AND O-2 - A COMPARISON OF METHODS FOR DESCRIBING MULTIPLE BONDS
BAUSCHLICHER, CW
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) : 5595 - 5599
[3] THEORETICAL DETERMINATION OF THE RADIATIVE LIFETIME OF THE A2-SIGMA+ STATE OF OH
BAUSCHLICHER, CW
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (08) : 4665 - 4672
[4] ON THE ELECTRON-AFFINITY OF THE OXYGEN ATOM
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
TAYLOR, PR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (06) : 3407 - 3410
[5] FULL CI BENCHMARK CALCULATIONS FOR MOLECULAR-PROPERTIES
BAUSCHLICHER, CW
TAYLOR, PR
[J]. THEORETICA CHIMICA ACTA, 1987, 71 (04): : 263 - 276
[6] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2
BAUSCHLICHER, CW
LANGHOFF, SR
TAYLOR, PR
PARTRIDGE, H
[J]. CHEMICAL PHYSICS LETTERS, 1986, 126 (05) : 436 - 440
[7] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2
BAUSCHLICHER, CW
LANGHOFF, SR
TAYLOR, PR
HANDY, NC
KNOWLES, PJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) : 1469 - 1474
[8] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F-
BAUSCHLICHER, CW
TAYLOR, PR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) : 2779 - 2783
[9] THEORETICAL D0 FOR NH (X3-SIGMA-)
BAUSCHLICHER, CW
LANGHOFF, SR
[J]. CHEMICAL PHYSICS LETTERS, 1987, 135 (1-2) : 67 - 72
[10] THEORETICAL-STUDIES OF THE LOW-LYING STATES OF SCO, SCS, VO, AND VS
BAUSCHLICHER, CW
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (10) : 5936 - 5942

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