ON THE ACCURACY IN ABINITIO FORCE-CONSTANT CALCULATIONS WITH RESPECT TO BASIS-SETS

被引：16

作者：

SELLERS, H ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1989年 / 93卷 / 13期

关键词：

D O I：

10.1021/j100350a022

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：5136 / 5139

页数：4

共 27 条

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[J]. CHEMICAL PHYSICS LETTERS, 1985, 121 (4-5) : 321 - 329
[7] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (03) : 1413 - 1419
[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS
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POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 650 - 654
[9] ACCURATE ABINITIO CALCULATIONS FOR THE GROUND-STATES OF N-2, O-2 AND F2
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TAYLOR, PR
[J]. CHEMICAL PHYSICS LETTERS, 1987, 135 (06) : 543 - 548
[10] 2ND AND 3RD DERIVATIVES OF VARIATIONAL ENERGY EXPRESSIONS - APPLICATION TO MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE-FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (08) : 5043 - 5051

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