CCL: GAMESS input file for CASSCF excited state calculations



 Sent to CCL by: "Changyong  Qin" [changyong/a\wsu.edu]
 Dear All,
 I got trouble in preparing a GAMESS input file for a CASSCF excited state
 calculations. First I optimized the geometry at CASSCF ground state, now I am
 planning to use the optimized geometry and molecular coefficients to calculated
 the excited state energy. If you would have experience and would like to share
 it with me, I would appreciate it. Thanks.
 Changyong Qin
 ground state optimization input file head
  CONTRL SCFTYP=MCSCF MULT=1  RUNTYP=OPTIMIZE  EXETYP=RUN
   COORD=UNIQUE  END
  SYSTEM MEMORY=80000000 MEMDDI=150 TIMLIM=40320  END
  BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1  END
  GUESS  GUESS=MOREAD NORB=55 END
  SCF    DIRSCF=.True. DIIS=.False.  END
  DET    GROUP=C1 NCORE=41 NACT=14 NELS=14 SZ=0  END
  DRT    NMCC=41  NDOC=7  NVAL=7  GROUP=C1 FORS=.True.  END
  MCSCF  MAXIT=400 SOSCF=.False. FULLNR=.True. CISTEP=GUGA  END
  STATPT NSTEP=100 END
  DATA
 Dihydrobenzvalene Transition State Geometry Optimization
 C1
  1           6.0   0.0670338516   1.6109629599   0.7533357984
  2           6.0  -0.0670339148  -1.6109628824   0.7533357759
  ...
  END
  VEC
  ...
  END
 excited state energy input file head (I tried, but not succeeded)
  CONTRL SCFTYP=MCSCF MULT=1  RUNTYP=ENERGY  EXETYP=RUN
   COORD=CART NOSYM=1 END
  SYSTEM MEMORY=80000000 MEMDDI=150 TIMLIM=40320  END
  BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1  END
  GUESS  GUESS=MOREAD NORB=234 END
  SCF    DIRSCF=.True. DIIS=.False.  END
  DET    GROUP=C2 NCORE=41 NACT=14 NELS=14 SZ=0 ISTSYM=2 END
  GUGDIA NSTATE=2 END
  GUGDM2 WSTATE(1)=0,1 IROOT(1)=2,1 END
  DRT    NMCC=41  NDOC=7  NVAL=7  GROUP=C2 FORS=.True.  END
  MCSCF  MAXIT=400 SOSCF=.False. FULLNR=.True. CISTEP=GUGA  END
  STATPT NSTEP=100 END
  DATA
 Dihydrobenzvalene Transition State Geometry Optimization
 Cn 2
  1           6.0   0.0655686117   1.6135370382   0.7544000004
 ..
  END
  VEC
  ...(optimized ground state MC)
  END