DENSITY-MATRIX AVERAGED ATOMIC NATURAL ORBITAL (ANO) BASIS-SETS FOR CORRELATED MOLECULAR WAVE-FUNCTIONS .1. 1ST ROW ATOMS

被引：1948

作者：

WIDMARK, PO ^{[1
]}

MALMQVIST, PA ^{[1
]}

ROOS, BO ^{[1
]}

机构：

[1] CHEM CTR LUND,DEPT THEORET CHEM,S-22100 LUND,SWEDEN

来源：

THEORETICA CHIMICA ACTA | 1990年 / 77卷 / 05期

关键词：

Atomic natural orbitals; Basis sets; General contraction;

D O I：

10.1007/BF01120130

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：

Generally contracted basis sets for first row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field. The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce. The design objective has been to describe the ionization potential, the electron affinity, and the polarizability as accurately as possible. The result is a set of well-balanced basis sets for molecular calculations. The starting primitive sets are 8 s4 p3 d for hydrogen, 9 s4 p3 d for helium, and 14 s9 p4 d3 f for the heavier first row atoms. © 1990 Springer-Verlag.

引用

页码：291 / 306

页数：16

共 18 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].