CCL: GAMESS input file for CASSCF excited state calculations
- From: "Changyong Qin" <changyong[#]wsu.edu>
- Subject: CCL: GAMESS input file for CASSCF excited state
calculations
- Date: Fri, 3 Mar 2006 13:21:03 -0500
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