!cobrammfirst

!keyword
type=optxg
nsteps=sp
qm-type=molcas
nproc=1
geomem=2000MB
ricd=1
basis=6-31G*
basisfunc=spher
?keyword


!sander
Comment
 &cntrl
  imin   = 1,
  maxcyc = 0,
  ntb    = 0,
  igb    = 0,
  ntr    = 0,
  ibelly = 1,
  cut    = 10,
  ntxo   = 1
 /
?sander


!molcas

&rasscf
Lumorb
SYMMETRY
1
SPIN
1
NACTEL
4 0 0
INACTIVE
66
ras1
0
ras2
4
ras3
0
CIROOT
4 4 1

&caspt2
IPEA=0.0
IMAG=0.2
MAXITER=200
XMULTISTATE=4 1 2 3 4
PROP

>>> COPY molcas.JobMix JOB001


&RASSI
NrOfJobs
1 4
1 2 3 4
ONEL
MEIN
Properties
3
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
TRD1

>>> COPY TRD2_001_001 ../TRD2_001_001
>>> COPY TRD2_002_002 ../TRD2_002_002
>>> COPY TRD2_003_003 ../TRD2_003_003
>>> COPY TRD2_004_004 ../TRD2_004_004
>>> COPY TRD2_002_001 ../TRD2_002_001
>>> COPY TRD2_003_001 ../TRD2_003_001
>>> COPY TRD2_003_002 ../TRD2_003_002
>>> COPY TRD2_004_001 ../TRD2_004_001
>>> COPY TRD2_004_002 ../TRD2_004_002
>>> COPY TRD2_004_003 ../TRD2_004_003



?molcas

?cobrammfirst

!cobrammsecond

!command
1 mdv           calculation type
51 1            QM program 1 gaussian, 6 molcas, 7 molpro
53 15000MB      Memory
60 10         number of steps
83 1            tstep when Massey, Tully or Tully-Persico is not acitve (fs)
85 6            use Tully FSSH + Persico decoherence
90 2            hoptogsç hop when deltaE is below threshold
206 1           rescale velocity after hop
86 3            energy threshold to activate smaller timestep and Tully FSSH
68 10           optimization step in 0.01 Bohr
130 1           High layer frozen
97 2            type of TD couling for TDDFT
7 8
?command

!sander
Comment
 &cntrl
  imin   = 1,
  maxcyc = 0,
  ntb    = 0,
  igb    = 0,
  ntr    = 0,
  ibelly = 1,
  cut    = 10,
  ntxo   = 1
 /
?sander

!gaussian
#P B3LYP/STO-3G NOSYM TDA(Nstates=2,root=2) density(current)  iop(6/7=3)

0  1
?gaussian



?cobrammsecond
