Open-shell SCF calculation with transition metals

[Nathan DeYonker]

Hello everyone,

I'm fairly new to using MOLPRO, and I'm having trouble getting an
open-shell SCF calculation to converge to the correct state.

My problem is occuring as I compare single-point ROHF calculations with
results from ACES before moving on to MR-CI calculations. I'm working with
FeCN and the Roos Augmented DZ ANO basis set. 

Energies and frequencies work fine with various quartet-states, but if I
get convergence with a sextet-states (which is rare), I often get a much
higher energy than the corresponding ACES calculation. Orbital rotations,
different orbital guesses, and level shifting do not alleviate the
problem. Here's an input file of a 6-Delta state, any suggestions? Thanks!

***, FeCN 6-d w/roos optfreq
file,2,FeCNroos6d-2.wfu,new
file,3,FeCNroos6d-2.aux,new
fn=2.118676493,nc=1.13893764
geometry={angstrom
          fe
          c,fe,fn
          n,c,nc,fe,180.0}

basis={ Roos augmented DZ ANO basis set }

print,orbitals

hf;occ,13,4,4,1;wf,39,1,5;closed,11.1,3.2,3.3,0.4;
maxit,900;orbprint,5

pop;

individual;

---

 --------------------------------------------------------------------
  Nathan DeYonker              | phone: 706 542-2067
  Ctr. for Comp. Quantum Chem. | fax:   706 542-0406
  University of Georgia        | e-mail: nate at ccqc.uga.edu
  Athens, GA  30602-2556       | http://zopyros.ccqc.uga.edu
 --------------------------------------------------------------------