UNIFORM QUALITY GAUSSIAN BASIS SETS

被引：46

作者：

MEZEY, PG

KARI, RE

CSIZMADIA, IG

机构：

[1] LAURENTIAN UNIV,DEPT CHEM,SUDBURY,ONTARIO,CANADA

[2] UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 66卷 / 03期

关键词：

D O I：

10.1063/1.434005

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：964 / 969

页数：6

共 31 条

[1] EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5956-5965

[2] EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :918-931

[3] EVEN-TEMPERED ATOMIC ORBITALS .4. ATOMIC ORBITAL BASES WITH PSEUDOSCALING CAPABILITY FOR MOLECULAR CALCULATIONS [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5966-5977

[4] EVEN-TEMPERED ATOMIC ORBITALS .7. THEORETICAL EQUILIBRIUM GEOMETRIES AND REACTION ENERGIES FOR CARBON SUBOXIDE AND OTHER MOLECULES CONTAINING CARBON, OXYGEN, AND HYDROGEN [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :932-936

[5] ELECTRONIC STATES OF AMIDE GROUP [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1201-&

[6] GAUSSIAN-ORBITAL BASIS SETS FOR FIRST-ROW TRANSITION-METAL ATOMS [J].

BASCH, H ;

HORNBACK, CJ ;

MOSKOWITZ, JW .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (04) :1311-+

[7] SMALL GAUSSIAN BASIS SETS FOR SECOND-ROW ATOMS [J].

CLAXTON, TA ;

SMITH, NA .

THEORETICA CHIMICA ACTA, 1971, 22 (04) :378-&

[8]

Davidon W. C., 1959, ANL5990 AEC RES DEV

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[10] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5001-+

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