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Minimal-basis-adapted pseudopotentials for transition metal atoms

✍ Scribed by G.H. Jeung; J.C. Barthelat; M. Pelissier

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 394 KB
Volume: 91
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)80112-7

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✦ Synopsis

A pscudopotcnhal tcchquc IS prcscntcd IO bc used w~lli P smglc lunctron constructed from three pruu~l~c GTOs for the rcprcxntatlon of d orbrtals of tiansltron-metal atoms. Apphcd to Cu, Cuz. and CUT, It has pcrmlttcd 3 ruducllon In the number of 3d-type CT0 prunwcs without reducmg the quabty of the results.

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