MP2 ENERGY EVALUATION BY DIRECT METHODS

被引：2642

作者：

HEADGORDON, M ^{[1
]}

POPLE, JA ^{[1
]}

FRISCH, MJ ^{[1
]}

机构：

[1] MULTIFLOW COMP INC, BRANFORD, CT 06405 USA

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 153卷 / 06期

关键词：

D O I：

10.1016/0009-2614(88)85250-3

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：503 / 506

页数：4

共 16 条

[1]

ALMLOF J, 1987, ACS SYM SER, V353, P35

[2] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].

ALMLOF, J ;

FAEGRI, K ;

KORSELL, K .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :385-399

[3]

Almlof J., 1984, ADV THEORIES COMPUTA, P107, DOI 10.1007/978-94-009-6451-8

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[5] AN UNCONVENTIONAL SCF METHOD FOR CALCULATIONS ON LARGE MOLECULES [J].

CREMER, D ;

GAUSS, J .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (03) :274-282

[6]

FRISCH MJ, GAUSSIAN 88

[7] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[8]

HEADGORDON M, IN PRESS J CHEM PHYS

[9]

Hehre W. J., 1986, AB INITIO MOL ORBITA

[10] OPTIMIZED 2-ELECTRON-INTEGRAL TRANSFORMATION PROCEDURES FOR VECTOR-CONCURRENT COMPUTER ARCHITECTURES [J].

HURLEY, JN ;

HUESTIS, DL ;

GODDARD, WA .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (17) :4880-4883

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