ABINITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - GENERALIZATION OF THE MOLECULAR FRAGMENT BASIS AT THE MINIMUM BASIS SET LEVEL

被引：18

作者：

SPANGLER, D ^{[1
]}

CHRISTOFFERSEN, RE ^{[1
]}

机构：

[1] UNIV KANSAS,DEPT CHEM,LAWRENCE,KS 66045

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1980年 / 17卷 / 06期

关键词：

D O I：

10.1002/qua.560170605

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

收藏

页码：1075 / 1097

页数：23

相关论文

共 21 条

[1] CHRISTOFFERSEN RE, 1972, ADV QUANTUM CHEM, V6, P333
[2] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION
CLEMENTI, E
CLEMENTI, H
DAVIS, DR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) : 4725 - &
[3] Clementi E, 1967, J COMPUT PHYS, V2, P223
[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[5] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) : 5001 - +
[6] FLETCHER R, 1972, AERER7125 AT EN RES
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .8. MOLECULAR STUDIES WITH LEAST ENERGY MINIMAL ATOMIC ORBITALS
HEHRE, WJ
DITCHFIE.R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (03) : 932 - &
[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
HEHRE, WJ
DITCHFIELD, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2257 - +
[9] HELLWEGE KH, 1961, LANDOLTBORNSTEIN, V2
[10] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &