[molpro-user] ab initio multiple spawning dynamics

Sabyashachi Mishra 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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