Subject: CAS activation barrier

From: "Armando Navarro" <[email-masked]>
Date: Wed, 3 Jun 1998 18:04:18 +0200

Dear All:
I have been computing some transition states of  radical additions to alkenes.
I have done CASSCF(3,3) calculations, the active space consisted of the alkene
HOMO-LUMO pi orbitals and the sp3-like methyl radical SOMO.
Is it correct to compute the activation energy as the difference between
the above calculation minus the summation of methyl radical ROHF energy
and a CAS(2,2) calculation on the alkene (with the two pi orbitals)?

Armando Navarro V=E1zquez
Departamento de quimica organica
Facultade de  quimica
Universidade de Santiago de Compostela
e-mail:[email-masked]