TITLE

A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical

AUTHOR(S)
Ayala, Philippe Y.; Schlegel, H. Bernhard
PUB. DATE
May 1998
SOURCE
Journal of Chemical Physics;5/8/1998, Vol. 108 Issue 18, p7560
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Explores an alternative approach to recombine the two symmetry broken Hartree-Fock determinants. Use of a nonorthogonal chlorine; Resemblance of the necessary matrix elements with those of spin projection calculations; Inclusion of electron correlation energy in the approach.
ACCESSION #
4177491

 

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