MC SCF MOLECULAR GRADIENTS AND HESSIANS - COMPUTATIONAL ASPECTS

被引：16

作者：

BANERJEE, A ^{[1
]}

JENSEN, JO ^{[1
]}

SIMONS, J ^{[1
]}

SHEPARD, R ^{[1
]}

机构：

[1] ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439

来源：

CHEMICAL PHYSICS | 1984年 / 87卷 / 02期

关键词：

D O I：

10.1016/0301-0104(84)85046-6

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：203 / 214

页数：12

共 29 条

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[7] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
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[8] HELGAKER T, COMMUNICATION
[9] INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
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[10] ABINITIO ANALYTICAL MOLECULAR GRADIENTS AND HESSIANS
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SIMONS, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (01) : 334 - 357

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