TITLE

A small optimal complete active space (CAS) for multiconfigurational apin tensor electron

AUTHOR(S)
Heryadi, Dodo; Jones, Christopher T.
PUB. DATE
October 1997
SOURCE
Journal of Chemical Physics;10/1/1997, Vol. 107 Issue 13, p5088
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Determines the low-lying principal vertical ionization potential of methane, acetylene, ethylene and ethane. Application of the multiconfigurational spin tensor electron propagator method (MCSTEP); Definition of an optimal complete active space (CAS) for MCSTEP calculations; How the MCSTEP ionization potential (IP) is in good agreement with experimental IP.
ACCESSION #
4247310

 

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