Q: GAMESS and Transition Metals? (fwd)

From: Steven Schafer <steve ^at^ carbo.cc.binghamton.edu>
Subject: Q: GAMESS and Transition Metals? (fwd)
Date: Sun, 7 Aug 1994 21:44:36 -0400 (EDT)

 	I have been trying my hand at using gamess on a number of
 transition metal complexes, and have been having a few problems.  The
 complexes I am interested in are M(CO)6, M(CO)5, and M2(CO)12, where M is
 one of Cr, Mn, Fe, Co, Mo, Tc, . . .  The electron densities seem to
 converge pretty well on most accounts, but the geometry optimization
 always seems to fail on the first iteteration. Here is one of my input files:
 !	Cr(CO)6
  $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE COORD=CART $END
  $SYSTEM TIMLIM=600000 $END
  $BASIS GBASIS=N21 NGAUSS=3 $END
  $SCF DIRSCF=.TRUE. $END
  $GUESS GUESS=HUCKEL $END
  $DATA
 Cr(CO)6
 C1
 Chromium  24.0    0.0    0.0    0.0
 Carbon    6.0    1.90    0.0    0.0
 Carbon    6.0    -1.90    0.0    0.0
 Carbon    6.0    0.0    1.90    0.0
 Carbon    6.0    0.0    -1.90    0.0
 Carbon    6.0    0.0    0.0    1.90
 Carbon    6.0    0.0    0.0    -1.90
 Oxygen    8.0    3.13    0.0    0.0
 Oxygen    8.0    -3.13    0.0    0.0
 Oxygen    8.0    0.0    3.13    0.0
 Oxygen    8.0    0.0    -3.13    0.0
 Oxygen    8.0    0.0    0.0    3.13
 Oxygen    8.0    0.0    0.0    -3.13
  $END
 	I have also been trying the SBK ECP model and have had no succes
 with that either.  Any help would be greatly appriciated.
 		Thanks in advance,
 		Steven Schafer
 		S.U.N.Y. Binghamton Chemistry Department
 		Binghamton, New York