TITLE

Multiconfigurational spin tensor electron propagator vertical ionization potentials for O2: Comparison to some other forefront methods using the same basis sets and geometries

AUTHOR(S)
Heryadi, Dodi; Yeager, Danny L.; Golab, Joseph T.; Nichols, Jeffrey A.
PUB. DATE
June 1995
SOURCE
Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9444
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
In a recent paper in The Journal of Chemical Physics, we showed the potential energy curves for several cation states of O2 obtained using the multiconfigurational spin tensor electron propagator method (MCSTEP) with a <5s4p3d> basis set. In this communication we present vertical ionization potential calculations to the same O2 states. However, for the results reported here, exactly the same basis sets and geometries are used that were used for two other forefront methods; the coupled-cluster reference electron propagator theory (CC-EPT) and the Fock space multireference coupled-cluster method (FSMRCC). Hence, more direct comparisons and contrasts among these methods are now available. © 1995 American Institute of Physics.
ACCESSION #
7641889

 

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