A new program for effective one-electron (EHMO-ASED) calculations

被引：6

作者：

Tasi, G

Mizukami, F

Palinko, I

机构：

[1] Natl Inst Mat & Chem Res, Mol Recognit Lab, Ibaraki, Japan

[2] Attila Jozsef Univ, Dept Organ Chem, H-6720 Szeged, Hungary

来源：

COMPUTERS & CHEMISTRY | 1997年 / 21卷 / 05期

关键词：

EHMO-ASED methods; FORTRAN programs; aliphatic alkane molecules; ab initio calculations; AM1; results; effective one-electron models; EXTENDED-HUCKEL FORMALISM; MOLECULAR-ORBITAL METHOD; GEOMETRY OPTIMIZATION; ALGORITHM;

D O I：

10.1016/S0097-8485(97)00004-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new efficient FORTRAN program with general applicability has been presented for performing effective one-electron quantum chemical (EHMO-ASED) calculations. It has also been shown that, using this program, a well-parameterized one-electron model can afford reliable equilibrium molecular geometries, permanent electric dipole moment vectors and total energies in a very short time. A FORTRAN program for performing the parameterization of an effective one-electron quantum chemical model has also been developed. Copyright (C) 1997 Elsevier Science Ltd.

引用

页码：319 / 325

页数：7

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