VERY LARGE FULL CONFIGURATION-INTERACTION CALCULATIONS

被引：72

作者：

KNOWLES, PJ

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1989年 / 155卷 / 06期

关键词：

D O I：

10.1016/0009-2614(89)87464-0

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：513 / 517

页数：5

共 29 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].

ALMLOF, J ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077

[2] FULL CL BENCHMARK CALCULATIONS ON N-2, NO, AND O-2 - A COMPARISON OF METHODS FOR DESCRIBING MULTIPLE BONDS [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5595-5599

[3] THEORETICAL DETERMINATION OF THE RADIATIVE LIFETIME OF THE A2-SIGMA+ STATE OF OH [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (08) :4665-4672

[4] 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

[5] FULL CI BENCHMARK CALCULATIONS FOR MOLECULAR-PROPERTIES [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

THEORETICA CHIMICA ACTA, 1987, 71 (04) :263-276

[6] 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

[7] THEORETICAL D0 FOR NH (X3-SIGMA-) [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

CHEMICAL PHYSICS LETTERS, 1987, 135 (1-2) :67-72

[8] 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

[9] CORE CORE AND CORE VALENCE CORRELATION [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2540-2546

[10]

BAUSCHLICHER CW, 1986, J CHEM PHYS, V85, P610

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