# Optimization and vibrational analysis of excited state CO using GAMESS

I am facing some problems in performing HESSIAN analysis on excited states of molecules: I am testing it out with CO. My input file to GAMESS is pasted below. Could you help me figure out why I am getting the error: ERROR! THERE ARE NOT 5 OR 6 TRANS/ROT MODES NUM T/R?

Here's the input file:

 $$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1$$END
$$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE CCTYP=EOM-CCSD$$END
$$SCF DIRSCF=.TRUE.$$END
$$STATPT OPTTOL=0.0001 NSTEP=20 HSSEND=.T.$$END
$$FORCE METHOD=FULLNUM VIBSIZ=0.001 VIBANL=.TRUE. PURIFY=.TRUE.$$END
$$eominp nstate(1)=1,0,0,0,0,0,0,0 iroot(1)=1 ccprpe=.true. minit=2 noact=3 nuact=5$$end
$$DATA Title C1 C 6.0 0.60190 0.00000 -0.00040 O 8.0 -0.59510 0.00000 0.00010$$END

• +1. Please take note of the edits that I just made though, so that others don't have to make such edits in the future! Mar 11 at 19:36

1. You can use internal coordinates to optimize. In this case, to do this, you need to add NZVAR=1 in $CONTRL and also add $ZMAT DLC=.t. AUTO=.t. $END which will instruct the program to use internal coordinates, and generate delocalized internal coordinates, respectively. The guess hessian will be generated in internal coordinates from the start, removing the need to eliminate rot./trans. modes. 2. You can force the optimization to proceed without eliminating the rot./trans. modes. Add PROJCT=.f. in $STATPT for this. I have done this a few times, and haven't seen any problems so far, but you should be careful.