lanthanide calcs.

From: CUNDARIT -8 at 8- memstvx1.memst.edu
Subject: lanthanide calcs.
Date: 18 Mar 1993 07:40:39 -0600 (CST)

 Hi,
 	We are currently testing effective core potential methods (WJ Stevens
 and TR Cundari, J. Chem. Phys., in press) for lanthanide complexes and would
 like to be able to use ROHF wavefunctions so as to avoid the problems inherent
 with UHF wavefunctions and the expense of state averaged MCSCF.
 	Has anybody derived the ROHF coupling coefficients for the
 high-spin, f**n ground states of the Ln(III) ions?
 	Any help or hints are greatly appreciated.  Thanks, in advance.
 					Tom Cundari
 					Dept. of Chemistry
 					Memphis State University
 					Memphis, TN 38152
 					phone:901-678-2629
 					fax:901-678-3447
 					e-mail:cundarit -8 at 8- memstvx1.memst.edu