✦ LIBER ✦

Role of time-reversal symmetry in the graphical representation of gelfand basis sets within the relativistic CI approach

✍ Scribed by M. Esser

Book ID: 103023750
Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 547 KB
Volume: 111
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80436-4

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✦ Synopsis

For the representation of relativistic CI basis sets an improved enumeration scheme has been developed in the form of a compact Shavitt gaph, in which the time-reversal symmetry is fully accounted for. Use of spatial symmetry within largescale CI calculations is generalized fo molecular double goups.