ON EXPECTATION VALUE CALCULATIONS OF ONE-ELECTRON PROPERTIES USING THE COUPLED CLUSTER WAVE-FUNCTIONS

被引：69

作者：

NOGA, J ^{[1
]}

URBAN, M ^{[1
]}

机构：

[1] COMENIUS UNIV, FAC SCI, DEPT PHYS CHEM, CS-84215 BRATISLAVA, CZECHOSLOVAKIA

来源：

THEORETICA CHIMICA ACTA | 1988年 / 73卷 / 04期

关键词：

D O I：

10.1007/BF00527416

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：291 / 306

页数：16

共 34 条

[1]

ADAMOWICZ L, 1984, INT J QUANTUM CHEM, P245

[2] VARIATIONAL-PRINCIPLES AND LINKED-CLUSTER EXP S-EXPANSIONS FOR STATIC AND DYNAMIC MANY-BODY PROBLEMS [J].

ARPONEN, J .

ANNALS OF PHYSICS, 1983, 151 (02) :311-382

[3] INFRARED INTENSITIES OF POLYATOMIC-MOLECULES CALCULATED FROM SCEP DIPOLE-MOMENT FUNCTIONS AND ANHARMONIC VIBRATIONAL WAVEFUNCTIONS .1. STRETCHING VIBRATIONS OF THE LINEAR-MOLECULES HCN, HCP AND C2N2 [J].

BOTSCHWINA, P .

CHEMICAL PHYSICS, 1983, 81 (1-2) :73-85

[4] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[5] LEGITIMATE CALCULATION OF 1ST-ORDER MOLECULAR-PROPERTIES IN THE CASE OF LIMITED CI FUNCTIONS - DIPOLE-MOMENTS [J].

DIERCKSEN, GHF ;

ROOS, BO ;

SADLEJ, AJ .

CHEMICAL PHYSICS, 1981, 59 (1-2) :29-39

[6] ANALYTIC ENERGY GRADIENTS FOR GENERAL COUPLED-CLUSTER METHODS AND 4TH-ORDER MANY-BODY PERTURBATION-THEORY [J].

FITZGERALD, G ;

HARRISON, RJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5143-5150

[7] ANALYTICAL GRADIENT EVALUATION IN COUPLED-CLUSTER THEORY [J].

FITZGERALD, G ;

HARRISON, R ;

LAIDIG, WD ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1985, 117 (05) :433-436

[8]

GRIMALDI F, 1969, ADV CHEM PHYS, V14, P341

[9]

iek J., 1969, ADV CHEM PHYS, DOI [10.1002/9780470143599.ch2, DOI 10.1002/9780470143599.CH2]

[10] APPLICABILITY OF COUPLED-PAIR THEORIES TO QUASI-DEGENERATE ELECTRONIC STATES - A MODEL STUDY [J].

JANKOWSKI, K ;

PALDUS, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 18 (05) :1243-1269

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