[molpro-user] ab initio multiple spawning dynamics
sabyashachi.mishra at gmail.com
Fri Feb 22 12:32:56 GMT 2013
I am trying to do an ab initio multiple spawning dynamics for a system
which contains an atom whose Gaussian width parameter has not been
optimized. The manual says that the user-defined atom types with the
parameters can be supplied at the end of the Control.dat file.
When I do that, my Control.dat looks like
!------ Output Options -----!
zEDatFile=.true. !Energy file
zNDatFile=.true. !Population file
zTrajFile=.false. !Trajectory data file
zAmpFile=.true. !Amplitude files
zPotEnFile=.true. !Potential energy files
zXYZ=.true. !XYZ files
zCoupFile=.true. !Coupling files
zChargeFile=.true. !Charge files
zDipoleFile=.true. !Dipole files
zTDipoleFile=.true. !Transition dipole files
WriteMolden=.true. !Write molden files?
MoldenStep=100 !time between molden files
!---New atom type (trial alpha value)
Ge 32. 72.64 18.00
With this control file when I run my job, it crashes complaining:
"forrtl: severe (18): too many values for NAMELIST variable, unit 27, file
[..]/Control.dat, line 44, position 0 "
I think there is some formatting error in the Control.dat file. Could
someone please suggest the correct way of doing this calculation?
I would also request the developers to provide an example input file to
carry out AIMS where states with different spin multiplicities are
Thanks in advance
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