SOME INVESTIGATIONS OF THE MP2-R12 METHOD

被引：18

作者：

BEARPARK, MJ

HANDY, NC

AMOS, RD

MASLEN, PE

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

THEORETICA CHIMICA ACTA | 1991年 / 79卷 / 05期

关键词：

ELECTRON CORRELATION; BASIS SET LIMIT;

D O I：

10.1007/BF01114694

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：

The MP2-R12 method was introduced by Kutzelnigg and Klopper to overcome the problem caused by truncation of the one electron basis set in correlation energy calculations at the Moller-Plesset second order level of approximation. Here, we have evaluated the integrals required by their simplest scheme using the Rys-quadrature procedure. Results are presented for Ne, H2O, and HF using large spdf gaussian basis sets.

引用

页码：361 / 372

页数：12

共 38 条

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AHLRICHS R, 1989, NATO ADV SCI I C-MAT, V271, P1

[2]

BENDER C, 1977, MODERN THEORETICAL C, V3

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