THE TRANSFORMATION OF CAS SCF WAVE-FUNCTIONS TO VALENCE BOND SPACE

被引：22

作者：

MCDOUALL, JJW

ROBB, MA

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 142卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(87)80909-0

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：131 / 135

页数：5

共 9 条

[1] TRANSITION STRUCTURE IN A DIABATIC SURFACE FORMALISM [J].

BERNARDI, F ;

MCDOUALL, JJW ;

ROBB, MA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (04) :296-306

[2]

BERNARDI F, 1987, ADV CHEM PHYS, V67, P155

[3]

Cooper D. L., 1987, ADV CHEM PHYS, V69, P319

[4] THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - SPIN-COUPLED DESCRIPTIONS OF NITRONE AND DIAZOMETHANE [J].

COOPER, DL ;

GERRATT, J ;

RAIMONDI, M ;

WRIGHT, SC .

CHEMICAL PHYSICS LETTERS, 1987, 138 (04) :296-302

[5]

Durand P., 1987, AB INITIO METHODS QU, V67, P321

[6] AN INTRINSIC LOCALIZATION PROCEDURE FOR ACTIVE CAS SCF ORBITALS [J].

MCDOUALL, JJW ;

ROBB, MA .

CHEMICAL PHYSICS LETTERS, 1986, 132 (03) :319-324

[7] ORTHOGONALIZED ATOMIC ORBITALS AND THE INTERPRETATION OF VALENCE BOND WAVE-FUNCTIONS [J].

OHANESSIAN, G ;

HIBERTY, PC .

CHEMICAL PHYSICS LETTERS, 1987, 137 (05) :437-439

[8] OPTIMIZATION AND CHARACTERIZATION OF A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) STATE [J].

OLSEN, J ;

YEAGER, DL ;

JORGENSEN, P .

ADVANCES IN CHEMICAL PHYSICS, 1983, 54 :1-176

[9]

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