ATOMIC SHELL APPROXIMATION - ELECTRON-DENSITY FITTING ALGORITHM RESTRICTING COEFFICIENTS TO POSITIVE VALUES

被引：91

作者：

CONSTANS, P ^{[1
]}

CARBO, R ^{[1
]}

机构：

[1] UNIV GIRONA,INST COMPUTAT CHEM,E-17071 GIRONA,SPAIN

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 06期

关键词：

D O I：

10.1021/ci00028a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Expressing molecular electron densities as linear combinations of Guassian 1S spherical functions extends accurate computations of nb initio quantum molecular similarity measures to large systems. These approximate least squares fitted functions lose the density of probability statistical meaning since some coefficients might be negative. A new algorithm using positive coefficients only and thus providing an electron density picture as a superposition of atomic shells is presented.

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页码：1046 / 1053

页数：8

相关论文

共 23 条

[1]

BESALU E, 1995, TOP CURR CHEM, V173, P31

[2] MOLECULAR QUANTUM SIMILARITY MEASURES AND N-DIMENSIONAL REPRESENTATION OF QUANTUM OBJECTS .1. THEORETICAL FOUNDATIONS [J].

CARBO, R ;

CALABUIG, B .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 42 (06) :1681-1693

[3] MOLECULAR QUANTUM SIMILARITY MEASURES AND N-DIMENSIONAL REPRESENTATION OF QUANTUM OBJECTS .2. PRACTICAL APPLICATIONS [J].

CARBO, R ;

CALABUIG, B .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 42 (06) :1695-1709

[4] Molecular quantum similarity: Theoretical framework, ordering principles, and visualization techniques [J].

Carbo, R ;

Calabuig, B ;

Vera, L ;

Besalu, E .

ADVANCES IN QUANTUM CHEMISTRY, VOL 25, 1994, 25 :253-313

[5] HOW SIMILAR IS A MOLECULE TO ANOTHER - AN ELECTRON-DENSITY MEASURE OF SIMILARITY BETWEEN 2 MOLECULAR-STRUCTURES [J].

CARBO, R ;

LEYDA, L ;

ARNAU, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (06) :1185-1189

[6] ELECTRON POPULATION ANALYSIS OF ACCURATE DIFFRACTION DATA .2. APPLICATION OF ONE-CENTER FORMALISMS TO SOME ORGANIC AND INORGANIC MOLECULES [J].

COPPENS, P ;

PAUTLER, D ;

GRIFFIN, JF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (05) :1051-&

[7]

DUNNING TH, 1976, MODERN THEORETICAL C, V1, P1

[8] SYSTEMATIC-APPROACH TO EXTENDED EVEN-TEMPERED ORBITAL BASES FOR ATOMIC AND MOLECULAR CALCULATIONS [J].

FELLER, DF ;

RUEDENBERG, K .

THEORETICA CHIMICA ACTA, 1979, 52 (03) :231-251

[9] THE FIRST DINUCLEAR COBALT-RHENIUM CLUSTER COMPOUND - HEXACARBONYLBIS(MU-DICYCLOHEXYLPHOSPHANIDO)COBALTRHENIUM [J].

FLORKE, U ;

HAUPT, HJ .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1993, 49 :1906-1908

[10]

Frisch M. J, 1992, GAUSSIAN 92