Pseudopotential method for the direct construction of localized orbitals by multiconfiguration self-consistent field theory

✍ Scribed by Herbert Schlosser

• Publisher: Elsevier Science
• Year: 1976
• Tongue: English
• Weight: 534 KB
• Volume: 44
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(76)80729-4

✦ Synopsis

Thu orbital cquatlons for the direct construction of loc.~lizcd flxcd orbit& by multrconfiguration scIf-consistent field theory (hlCSC1 -FXO) arc trnnsformcd without dpproximJtu_nl mto pseudopotcntwl form by a two-step process. First t11c utlhlation of ;I p,Mlcular tamely of loc.kation potcntl.d\ i\ shown to scp.natc the set of orbital equations into two sets of coupled cquationb, one dcscrlbmg "v~Icncc" orbital\ and one dcscrlbing "core? orbltals. In additton WC obtain by appropri.itc cho~c of locahzntlon putentlal three ddfcrcnt sets of hlCSClq-FXO orbltrlls. namely: maximally scrccncd, "one-ccntcr" and "intcrmcdlrlte" orbit& In the second step the orbltal cquatlons are trancformcd into pscudopotcntkd form and cxpliclt non-local pscudopotentlJls yicldmg valcncc and core orbltdls arc obtained. i'mally, several different physically motivated Jpproximations to the exact pscudopotcntidls.

and the frozen-core Jpproximatum art: d~scusscd.