SPLICING-I - USING MIXED BASIS-SETS IN ABINITIO CALCULATIONS

被引：15

作者：

JENSEN, JH ^{[1
]}

GORDON, MS ^{[1
]}

机构：

[1] N DAKOTA STATE UNIV, DEPT CHEM, FARGO, ND 58105 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 04期

关键词：

D O I：

10.1002/jcc.540120403

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The effect of mixing (or "splicing") extended and minimal basis sets on molecular properties such as geometries, Mulliken charges, dipoles, and internal rotation barriers was studied for several test molecules. The effect is gauged by comparison with full extended basis set calculations. It is found that splicing improves most properties relative to full minimal basis set calculations, and little accuracy is lost if the splicing is done in a judicious manner.

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页码：421 / 426

页数：6

相关论文

共 9 条

[1] 2ND-ROW MOLECULAR-ORBITAL CALCULATIONS .5. MINIMAL BASIS INDO FOR NA-CL [J].

GORDON, MS ;

BJORKE, MD ;

MARSH, FJ ;

KORTH, MS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (09) :2670-2678

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[4] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .4. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS - EXTENSION TO SECOND-ROW MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (05) :2769-+

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].

KRISHNAN, R ;

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654

[6] APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY [J].

KRISHNAN, R ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) :91-100

[7] COMPUTATIONAL MODELS FOR PROTON-TRANSFER IN BIOLOGICAL-SYSTEMS [J].

PARDO, L ;

MAZUREK, AP ;

OSMAN, R .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (05) :701-711

[8] SMALL RING CYCLIC ALLENES - AN ABINITIO STUDY OF THE STRUCTURE OF 1,2-CYCLOHEXADIENE [J].

SCHMIDT, MW ;

ANGUS, RO ;

JOHNSON, RP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (24) :6838-6839

[9]

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