ANALYTIC-EXPRESSION OF THE 2ND DERIVATIVES OF ELECTRONIC-ENERGY FOR FULL CONFIGURATION-INTERACTION WAVE-FUNCTIONS

被引：6

作者：

OSAMURA, Y

机构：

来源：

THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 02期

关键词：

D O I：

10.1007/BF00532128

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：113 / 124

页数：12

共 50 条

[1] GENERALIZATION OF ANALYTIC ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
OSAMURA, Y
YAMAGUCHI, Y
SCHAEFER, HF
[J]. THEORETICA CHIMICA ACTA, 1987, 72 (02): : 71 - 91
[2] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
DUPUIS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10): : 5758 - 5765
[3] ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL MCSCF WAVE-FUNCTIONS
HOFFMANN, MR
FOX, DJ
GAW, JF
OSAMURA, Y
YAMAGUCHI, Y
GREV, RS
FITZGERALD, G
SCHAEFER, HF
KNOWLES, PJ
HANDY, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (06): : 2660 - 2668
[4] THE EFFICIENT EVALUATION OF CONFIGURATION-INTERACTION ANALYTIC ENERGY 2ND DERIVATIVES - APPLICATION TO HYDROGEN THIOPEROXIDE, HSOH
LEE, TJ
HANDY, NC
RICE, JE
SCHEINER, AC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (07): : 3930 - 3938
[5] NATURAL ORBITALS FROM SINGLE AND DOUBLE EXCITATION CONFIGURATION-INTERACTION WAVE-FUNCTIONS - THEIR USE IN 2ND-ORDER CONFIGURATION-INTERACTION AND WAVE-FUNCTIONS INCORPORATING LIMITED TRIPLE AND QUADRUPLE EXCITATIONS
GREV, RS
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09): : 6850 - 6856
[6] DEPENDENCE OF VALENCY ON GEOMETRY FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
SIDDARTH, P
GOPINATHAN, MS
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (05) : 685 - 699
[7] CLUSTER-ANALYSIS OF THE FULL CONFIGURATION-INTERACTION WAVE-FUNCTIONS OF CYCLIC POLYENE MODELS
PALDUS, J
BOYLE, MJ
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 22 (06) : 1281 - 1305
[8] ANALYTIC ENERGY 2ND DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL
YAMAGUCHI, Y
OSAMURA, Y
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (26) : 7506 - 7511
[9] ANALYTIC CONFIGURATION-INTERACTION (CL) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES - A METHOD FOR OPENSHELL MOLECULAR WAVE-FUNCTIONS
OSAMURA, Y
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06): : 2919 - 2922
[10] NUMERICAL DETERMINATION OF ELECTRONIC WAVE-FUNCTIONS WITH CONFIGURATION-INTERACTION IN MOMENTUM SPACE - EXAMPLE OF THE H-2 MOLECULE
DEFRANCESCHI, M
SUARD, M
BERTHIER, G
[J]. COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II, 1984, 299 (01): : 9 - 12

← 1 2 3 4 5 →