APPROXIMATE NATURAL ORBITALS AND THE CONVERGENCE OF A 2ND ORDER MULTIREFERENCE MANY-BODY PERTURBATION-THEORY (CIPSI) ALGORITHM

被引：49

作者：

ILLAS, F ^{[1
]}

RUBIO, J ^{[1
]}

RICART, JM ^{[1
]}

机构：

[1] UNIV BARCELONA, FAC QUIM TARRAGONA, DEPT QUIM, E-43005 TARROGONA, SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 10期

关键词：

D O I：

10.1063/1.455405

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：6376 / 6384

页数：9

共 66 条

[1] OPTIMIZED VIRTUAL ORBITAL SPACE FOR HIGH-LEVEL CORRELATED CALCULATIONS [J].

ADAMOWICZ, L ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (11) :6314-6324

[2] CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].

BANERJEE, A ;

GREIN, F .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134

[3] ON THE ELECTRON-AFFINITY OF THE OXYGEN ATOM [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (06) :3407-3410

[4] FULL CL BENCHMARK CALCULATIONS FOR SEVERAL STATES OF THE SAME SYMMETRY [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) :2844-2848

[5] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1986, 126 (05) :436-440

[6] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

HANDY, NC ;

KNOWLES, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474

[7] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783

[8] CONSTRUCTION OF MODIFIED VIRTUAL ORBITALS (MVOS) WHICH ARE SUITED FOR CONFIGURATION-INTERACTION CALCULATIONS [J].

BAUSCHLICHER, CW .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :880-885

[9] A FULL CL TREATMENT OF THE 1A1-3B1 SEPARATION IN METHYLENE [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6510-6512

[10] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&

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