AN EFFICIENT METHOD FOR CALCULATING EFFECTIVE CORE POTENTIAL INTEGRALS WHICH INVOLVE PROJECTION OPERATORS

Authors
SKYLARIS CK GAGLIARDI L HANDY NC IOANNOU AG SPENCER S WILLETTS A SIMPER AM
Citation
Ck. Skylaris et al., AN EFFICIENT METHOD FOR CALCULATING EFFECTIVE CORE POTENTIAL INTEGRALS WHICH INVOLVE PROJECTION OPERATORS, Chemical physics letters, 296(5-6), 1998, pp. 445-451
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
296
Issue
5-6
Year of publication
1998
Pages
445 - 451
Database
ISI
SICI code
0009-2614(1998)296:5-6<445:AEMFCE>2.0.ZU;2-0
Abstract
An efficient approach for evaluating effective core potential integral s which involve projection operators has been implemented in the MAGIC quantum chemistry program. The methodology is presented and its perfo rmance is examined through illustrative calculations on transition met al and actinide compounds. (C) 1998 Elsevier Science B.V. All rights r eserved.