APPROXIMATING FULL CONFIGURATION-INTERACTION WITH SELECTED CONFIGURATION-INTERACTION AND PERTURBATION-THEORY

被引：175

作者：

HARRISON, RJ

机构：

[1] Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 07期

关键词：

D O I：

10.1063/1.460537

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：

Selected configuration interaction (CI) calculations and second order perturbation theory are combined to systematically approach the full-CI limit. The resulting algorithm has negligible requirement for memory or disk space, being limited only by available cpu time. Comparison is made to existing full-CI benchmarks (DZ and DZP water, the oxygen atom and its anion, ammonia and the magnesium atom). In all cases the full-CI result is recovered to better than 0.1 kcal/mol.

引用

收藏

页码：5021 / 5031

页数：11

相关论文

共 50 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

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

BAUSCHLICHER, CW ;

TAYLOR, PR .

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

[3] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES [J].

BENDER, CF ;

DAVIDSON, ER .

PHYSICAL REVIEW, 1969, 183 (01) :23-&

[4] THE GROUND-STATE OF THE CN+ ION - A MULTI-REFERENCE CI STUDY [J].

BRUNA, PJ ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

CHEMICAL PHYSICS LETTERS, 1980, 72 (02) :278-284

[5]

Buenker R. J., 1981, COMPUTATIONAL THEORE, P55

[6] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[7] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[8]

BUENKER RJ, 1985, J MOL STRUC-THEOCHEM, V24, P291, DOI 10.1016/0166-1280(85)80172-X

[9] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

BUTSCHER, W .

MOLECULAR PHYSICS, 1978, 35 (03) :771-791

[10] COMPARISON OF PERTURBATIVELY CORRECTED MRD CI RESULTS WITH A FULL CI TREATMENT OF THE BH GROUND-STATE [J].

BURTON, PG ;

BUENKER, RJ ;

BRUNA, PJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) :379-385

← 1 2 3 4 5 →