COMPARISON OF SEMIEMPIRICAL MO METHODS FOR OPEN-SHELL SYSTEMS

被引：16

作者：

HIGGINS, D ^{[1
]}

THOMSON, C ^{[1
]}

THIEL, W ^{[1
]}

机构：

[1] UNIV GESAMTHSCH WUPPERTAL,D-5600 WUPPERTAL 1,FED REP GER

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1988年 / 9卷 / 06期

关键词：

D O I：

10.1002/jcc.540090616

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：702 / 707

页数：6

共 50 条

[1] RESTRICTED HARTREE-FOCK-CALCULATIONS OF OPEN-SHELL SYSTEMS USING SEMIEMPIRICAL MO-LCAO-SCF METHODS
GEY, E
JUNG, CH
SAUER, J
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1974, 39 (05) : 1235 - 1245
[2] SEMIEMPIRICAL CALCULATIONS ON OPEN-SHELL INTERMEDIATES
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[3] COMPARISON OF DIFFERENT METHODS IN DETERMINING ENERGIES AND GEOMETRIES OF OPEN-SHELL SYSTEMS
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[4] SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS ON CLOSED-SHELL AND OPEN-SHELL HYDROCARBONS
LO, DH
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JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1971, (03): : 463 - &
[5] POSITRON AFFINITIES OF OPEN-SHELL SYSTEMS
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[6] SCALED ONE-ELECTRON HAMILTONIAN MODEL FOR OPEN-SHELL LCAO-MO-SCF CALCULATIONS - COMPARISON WITH THE RESTRICTED OPEN-SHELL METHOD OF ROOTHAAN
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 21 (05) : 905 - 915
[7] INTERACTION ENERGY FOR OPEN-SHELL SYSTEMS
NEUMANN, DB
KRAUSS, M
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01): : 315 - 319
[8] ORBITAL ENERGIES IN OPEN-SHELL SYSTEMS
SINGERMAN, J
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JOURNAL OF PHYSICAL CHEMISTRY, 1976, 80 (17): : 1928 - 1928
[9] ORBITAL ENERGIES IN OPEN-SHELL SYSTEMS
SAUER, J
JUNG, C
JAFFE, HH
SINGERMAN, J
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (01): : 495 - 496
[10] COMPARISON OF SEVERAL SIMPLIFIED METHODS FOR SOLUTION OF OPEN-SHELL SCF-PROBLEMS
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