Subject: CCL: CASSCF and basis set superposition

From: Damian A Scherlis Perel <damians-.at.-MIT.EDU>
Date: Thu, 29 May 2003 22:28:49 -0400 (EDT)

Dear all,

 I am performing a series of multireference calculations on
 dimers. In order to apply the basis set superposition correction
 I must do the calculations also on the monomer, which has as
 many basis functions but one half the number of
 electrons. On the other hand, while the dimer is a closed
 shell system, the monomer is a radical. My concern is the
 relation between the active spaces to be picked for the dimer
 and the monomer so that the energy difference may be obtained.
 For instance, let's say the active space is 8-electrons 6-orbitals
 (8,6) in the closed shell dimer, what should it be in the
 open shell monomer?

 Thanks so much,
                    damian

 ------------------------
 Damian Scherlis
 Department of Materials Science & Engineering
 Massachusetts Institute of Technology
 damians-.at.-mit.edu
 617 253 6026