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

doi:10.1016/0009-2614(84)80436-4

beta

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

M. Esser

Oct 26, 1984

Citations

Journal

Chemical Physics Letters

Full text

Semantic Scholar

Key Takeaway

Key Takeaway: The compact Shavitt graph improves the representation of relativistic CI basis sets, accounting for time-reversal symmetry and generalizing to molecular double groups.

Abstract

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

Text copied to clipboard

copied to clipboard