From CUNDARIT@MSUVX1.MEMST.EDU  Thu Mar 18 01:40:39 1993
Date: 18 Mar 1993 07:40:39 -0600 (CST)
From: CUNDARIT@memstvx1.memst.edu
Subject: lanthanide calcs.
To: chemistry@ccl.net
Message-Id: <01GVY29913YQ9UMRGM@MSUVX1.MEMST.EDU>


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@memstvx1.memst.edu