Surface hopping only 1 MD step
With the input described below I would like to run a SH calculation from a Wigner distribution, but it stops at the first step without displaying any error. Hope you can help me!
&GATEWAY
COORD=test.xyz
BASIS= cc-pvtz
GROUP= nosym
>> EXPORT MOLCAS_MAXITER=10
>> DOWHILE
&SEWARD
>> IF ( ITER = 1 )
&RASSCF
Symmetry=1
Spin=2
Nact=7 0 0
Inac=1
RAS2=11
CIROot= 3 3 1
MDRLXR = 1
>> COPY $Project.JobIph $Project.JobOld
>> ENDIF
&RASSCF
JOBIPH; CIRESTART
Symmetry=1
Spin=2
Nact=7 0 0
Inac=1
RAS2=11
CIROot= 3 3 1
MDRLXR= 1
>> COPY $Project.JobIph $Project.JobOld
&surfacehop
TULLY
SUBSTEP = 200
DECOHERENCE = 0.1
PSUB
&ALASKA
&Dynamix
VELVer
DT= 10.0
VELO= 1
THER= 0
TEMP=298
>> END DO
Edited by Jellby