ORBITAL-INVARIANT FORMULATION OF THE MP2-R12 METHOD

被引：130

作者：

KLOPPER, W

机构：

[1] Minnesota Supercomputer Institute, Minneapolis, MN 55415

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 06期

关键词：

D O I：

10.1016/0009-2614(91)90471-K

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 can be modified to make the resulting energy invariant with respect to orbital rotations within the occupied space. The present extension of the method can be readily implemented into existing computer codes. With the new scheme, an accurate potential energy curve of the beryllium dimer is obtained.

引用

页码：583 / 585

页数：3

共 8 条

[1] SOME INVESTIGATIONS OF THE MP2-R12 METHOD
BEARPARK, MJ
HANDY, NC
AMOS, RD
MASLEN, PE
[J]. THEORETICA CHIMICA ACTA, 1991, 79 (05): : 361 - 372
[2] HANDY NC, COMMUNICATION
[3] WAVE-FUNCTIONS WITH TERMS LINEAR IN THE INTERELECTRONIC COORDINATES TO TAKE CARE OF THE CORRELATION CUSP .3. 2ND-ORDER MOLLER-PLESSET (MP2-R12) CALCULATIONS ON MOLECULES OF 1ST-ROW ATOMS
KLOPPER, W
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) : 2020 - 2030
[4] CID AND CEPA CALCULATIONS WITH LINEAR-R12 TERMS
KLOPPER, W
ROHSE, R
KUTZELNIGG, W
[J]. CHEMICAL PHYSICS LETTERS, 1991, 178 (5-6) : 455 - 461
[5] MOLLER-PLESSET CALCULATIONS TAKING CARE OF THE CORRELATION CUSP
KLOPPER, W
KUTZELNIGG, W
[J]. CHEMICAL PHYSICS LETTERS, 1987, 134 (01) : 17 - 22
[6] WAVE-FUNCTIONS WITH TERMS LINEAR IN THE INTERELECTRONIC COORDINATES TO TAKE CARE OF THE CORRELATION CUSP .1. GENERAL-THEORY
KUTZELNIGG, W
KLOPPER, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) : 1985 - 2001
[7] WAVE-FUNCTIONS WITH TERMS LINEAR IN THE INTERELECTRONIC COORDINATES TO TAKE CARE OF THE CORRELATION CUSP .2. 2ND-ORDER MOLLER-PLESSET (MP2-R12) CALCULATIONS ON CLOSED-SHELL ATOMS
TERMATH, V
KLOPPER, W
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) : 2002 - 2019
[8] VANDUIJNEVELDT FB, 1971, IBM RJ945 RES REP

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