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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[17] THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA .2. FORCE-FIELD, SPECTROSCOPICALLY REFINED GEOMETRY, AND REASSIGNMENT OF THE VIBRATIONAL-SPECTRUM OF NAPHTHALENE
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[18] THE EFFECT OF INNER-SHELL POLARIZATION ON DIAGONAL STRETCHING FORCE-CONSTANTS - SOME LARGE-BASIS SCF AND CI RESULTS
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[J]. CHEMICAL PHYSICS LETTERS, 1985, 119 (04) : 281 - 284
[19] THE EFFECT OF INNER-SHELL POLARIZATION ON DIAGONAL STRETCHING FORCE-CONSTANTS
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[20] SELLERS HL, 1986, J MOL STRUCT THEOCHE, V139, P207

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