PROJECTED UNRESTRICTED MOLLER-PLESSET 2ND-ORDER ENERGIES AND GRADIENTS

被引：12

作者：

HANDY, NC

SU, MD

COFFIN, J

AMOS, RD

机构：

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

[2] IBM Corporation, Oak Brook, IL 60521

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 06期

关键词：

D O I：

10.1063/1.458745

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 removal of spin contamination from unrestricted Hartree-Fock Møller-Plesset calculations is now recognized to be important. Here the Handy-Knowles formulation, previously presented, is studied. An evaluation of the energy and the energy gradient, for the removal of one- and two-spin contaminants, is described. The cost of the algorithm for the gradient is proportional to n2v3, where n and v are the number of occupied and virtual orbitals, respectively. Applications of this algorithm are presented for CN, Li3, and the abstraction of H from CH4. © 1990 American Institute of Physics.

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页码：4123 / 4128

页数：6

相关论文

共 28 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[2]

AMOS AT, 1964, J CHEM PHYS, V41, P1773

[3]

AMOS RD, 1988, CADPAC CAMBRIDGE ANA

[4] AN INVESTIGATION OF THE ANNIHILATED UNRESTRICTED HARTREE-FOCK WAVE-FUNCTION AND ITS USE IN 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY [J].

BAKER, J .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1789-1795

[5] MRD CI CALCULATIONS OF SOME PROPERTIES OF THE LI3 CLUSTER [J].

BECKMANN, HO .

CHEMICAL PHYSICS LETTERS, 1982, 93 (03) :240-242

[6] DISSOCIATION POTENTIAL FOR BREAKING A C-H BOND IN METHANE [J].

BROWN, FB ;

TRUHLAR, DG .

CHEMICAL PHYSICS LETTERS, 1985, 113 (05) :441-446

[7] ABINITIO POTENTIAL-ENERGY CURVE FOR CH BOND-DISSOCIATION IN METHANE [J].

DUCHOVIC, RJ ;

HASE, WL ;

SCHLEGEL, HB ;

FRISCH, MJ ;

RAGHAVACHARI, K .

CHEMICAL PHYSICS LETTERS, 1982, 89 (02) :120-125

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[10] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].

GERRATT, J ;

MILLS, IM .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&