COMPUTER-PROGRAM IN CALCULATING ELECTRONIC-STRUCTURE OF POLYATOMIC SYSTEMS IN SEMIEMPIRICAL APPROXIMATION OF MO LCAO WITH SELF-CONSISTENCY

被引：0

作者：

BERSUKER, IB ^{[1
]}

BUDNIKOV, SS ^{[1
]}

BARAGA, MA ^{[1
]}

机构：

[1] ACAD SCI MOSSR,CHEM INST,KISHINEV,MOSSR

来源：

ZHURNAL STRUKTURNOI KHIMII | 1974年 / 15卷 / 02期

关键词：

D O I：

暂无

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：329 / 330

页数：2

共 25 条

[1] SELF-CONSISTENCY ITERATIONS IN ELECTRONIC-STRUCTURE CALCULATIONS
DEDERICHS, PH
ZELLER, R
PHYSICAL REVIEW B, 1983, 28 (10): : 5462 - 5472
[2] SET OF PROGRAMS FOR CALCULATING THE ELECTRONIC-STRUCTURE OF CLUSTER SYSTEMS BY THE MWH METHOD .2. PROGRAM FOR CALCULATING ELECTRONIC-STRUCTURES WITH DOUBLE SELF-CONSISTENCY - BERSUKER METHOD
ZHIGEU, IK
FRUNZE, EI
BARAGA, MA
JOURNAL OF STRUCTURAL CHEMISTRY, 1979, 20 (03) : 484 - 485
[3] PROGRAM FOR CALCULATING ELECTRONIC-STRUCTURE OF MOLECULES BY SEMIEMPIRICAL CNDO METHOD
LVOVSKII, VE
ERUSALIMSKII, GB
JOURNAL OF STRUCTURAL CHEMISTRY, 1977, 18 (01) : 167 - 167
[4] A METHOD TO ESTIMATE THE SELF-CONSISTENCY EFFECTS ON ELECTRONIC-STRUCTURE CALCULATIONS
GUIMARAES, PS
DASILVA, AF
SOLID STATE COMMUNICATIONS, 1985, 56 (02) : 185 - 186
[5] ROLE OF SELF-CONSISTENCY IN EVALUATION OF ELECTRONIC-STRUCTURE OF TRANSITION-METAL SURFACES
BISI, O
CALANDRA, C
NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA B-GENERAL PHYSICS RELATIVITY ASTRONOMY AND MATHEMATICAL PHYSICS AND METHODS, 1977, 38 (01): : 81 - 95
[6] PROGRAM FOR CALCULATING THE ELECTRONIC-STRUCTURE OF MOLECULES, COMPLEXES, AND CLUSTERS IN THE INDO APPROXIMATION
VOITYUK, AA
MAZALOV, LN
JOURNAL OF STRUCTURAL CHEMISTRY, 1982, 23 (05) : 821 - 822
[7] CALCULATION OF ELECTRONIC-STRUCTURE OF AMBIDENTAL ANIONS BY SSP MO LCAO METHOD IN PPDP/2 APPROXIMATION
MINKIN, VI
KURTS, AL
BELETSKA.IP
ZHURNAL ORGANICHESKOI KHIMII, 1974, 10 (07): : 1345 - 1349
[8] SEMIEMPIRICAL LCAO-MO-SCF STUDY OF ELECTRONIC STRUCTURE OF PHOTOCHROMIC ANILS WITH A VARIABLE-BETA APPROXIMATION
TINLAND, B
TETRAHEDRON, 1970, 26 (20) : 4795 - &
[9] CALCULATION OF THE ELECTRONIC-STRUCTURE OF AZA DERIVATIVES OF PORPHIN BY THE MO-LCAO-SCF METHOD IN THE INDO APPROXIMATION
MAMAEV, VM
GLORIOZOV, IP
BOIKO, LG
JOURNAL OF STRUCTURAL CHEMISTRY, 1979, 20 (02) : 277 - 279
[10] CALCULATION OF THE ELECTRONIC-STRUCTURE OF REGULAR MACROSTRUCTURES WITH ALLOWANCE FOR SELF-CONSISTENCY IN THE CHOICE OF MATRIX-ELEMENTS
GAGARIN, SG
JOURNAL OF STRUCTURAL CHEMISTRY, 1979, 20 (04) : 608 - 609

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