SwePub
Sök i SwePub databas

  Extended search

Träfflista för sökning "id:"swepub:oai:DiVA.org:uu-143924" "

Search: id:"swepub:oai:DiVA.org:uu-143924"

  • Result 1-1 of 1
Sort/group result
   
EnumerationReferenceCoverFind
1.
  • Bernhardsson, Anders, et al. (author)
  • A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation
  • 1999
  • In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 96:4, s. 617-628
  • Journal article (peer-reviewed)abstract
    • A direct implementation of the reduced multiplication scheme of the Rys-Gauss quadrature in the computation of the second-order geometric derivatives for MCSCF wavefunctions is presented. Characteristics unique to this implementation are simultaneous evaluation of first- and second-order two-electron integral derivatives, compact representation of intermediate elements and efficient prescreening. Finally, a novel technique for the preconditioning of the response equations is reported. Applications sizing up to 510 basis functions are included in the presentation.
  •  
Skapa referenser, mejla, bekava och länka
  • Result 1-1 of 1
Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Olsen, Jeppe (1)
Lindh, Roland, 1958- (1)
Bernhardsson, Anders (1)
Fülscher, Markus (1)
University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
1999 (1)

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view