THE UNRESTRICTED NATURAL ORBITAL-COMPLETE ACTIVE SPACE (UNO-CAS) METHOD - AN INEXPENSIVE ALTERNATIVE TO THE COMPLETE ACTIVE SPACE-SELF-CONSISTENT-FIELD (CAS-SCF) METHOD

被引：212

作者：

BOFILL, JM

PULAY, P

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 90卷 / 07期

关键词：

D O I：

10.1063/1.455822

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

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页码：3637 / 3646

页数：10

相关论文

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[61] YAMAGUCHI K, 1973, CHEM PHYS LETT, V22, P461, DOI 10.1016/0009-2614(73)87008-3
[62] ELECTRONIC-STRUCTURES OF ANTIAROMATIC MOLECULES
YAMAGUCHI, K
[J]. CHEMICAL PHYSICS LETTERS, 1975, 35 (02) : 230 - 235
[63] ELECTRONIC-STRUCTURES OF BIRADICALS IN UNRESTRICTED HARTREE-FOCK APPROXIMATION
YAMAGUCHI, K
[J]. CHEMICAL PHYSICS LETTERS, 1975, 33 (02) : 330 - 335
[64] ORBITAL SYMMETRY, ORBITAL STABILITY, AND ORBITAL PAIRING RULES FOR ORGANIC-REACTIONS IN THE GROUND-STATE
YAMAGUCHI, K
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 22 (03) : 459 - 484
[65] LOCALIZED NATURAL ORBITALS OF UNSTABLE MOLECULES - OZONE
YAMAGUCHI, K
OHTA, K
FUENO, T
[J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 266 - 270
[66] ABINITIO UNRESTRICTED HARTREE-FOCK (UHF) AND UHF-NATURAL ORBITAL CI STUDIES OF OZONE
YAMAGUCHI, K
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 18 (01) : 101 - 106
[67] YAMAGUCHI K, 1978, J CHEM PHYS, V68, P4321

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