ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Symmetry adaptation of configuration basis in MCSCF method (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 137-145 
    Details
    ISSN: 1432-2234
    Keywords: Multiconfiguration function ; Complete active space ; Spatial symmetry adaptation ; Single excited function ; MCSCF method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A novel approach of space symmetry adaptation is developed for multiconfigurational (MC) functions in fully optimized reaction space and complete active space SCF calculations. The bonded tableau and two box symmetric tableau are basic representations (rep) of configuration functions; the group symmetric localized orbitals are used as one-electron orbitals. The method is proposed for generating a complete and orthonormal set of MC single excited functions. The redundant variable in MCSCF can be eliminated by symmetry adaptation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01132797
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...