FULL CI BENCHMARK CALCULATIONS ON CH3

被引：60

作者：

BAUSCHLICHER, CW ^{[1
]}

TAYLOR, PR ^{[1
]}

机构：

[1] ELORET INST, SUNNYVALE, CA 94087 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 10期

关键词：

D O I：

10.1063/1.452535

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：5600 / 5602

页数：3

共 27 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

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EHRHARDT, C .

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[2]

BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8

[3] ON THE ELECTRON-AFFINITY OF THE OXYGEN ATOM [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (06) :3407-3410

[4] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1986, 126 (05) :436-440

[5] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

HANDY, NC ;

KNOWLES, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474

[6] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783

[7] FULL CL STUDIES OF THE COLLINEAR TRANSITION-STATE FOR THE REACTION F+H-2-]HF+H [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :858-861

[8] A FULL CL TREATMENT OF THE 1A1, 1B1, AND 3B1 STATES OF SIH2 [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1420-1424

[9] A FULL CL TREATMENT OF THE 1A1-3B1 SEPARATION IN METHYLENE [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6510-6512

[10]

BAUSCHLICHER CW, IN PRESS THEOR CHIM

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