I'm trying to do some vibrational analyses to calculate free energies of some bond dissociation reactions. When I do some single atom anions however (Cl-, Br-), I get the following error:
You want to calculate the vibrational frequencies for 1 atoms?
Unfortunately this is not possible
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vib_vib: bomb 911
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There is an error in the input file
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:vib_vib: bomb:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 911) - process 0
This is the input:
start job
title "Chloride anion"
geometry
Cl 0.00000000 0.00000000 0.00000000
end
charge -1
basis
* library 6-311G**
end
dft
xc m06-2x
iterations 50
end
freq
temp 7 273.15 298.15 323.15 373.15 423.15 453.15 473.15
animate
end
task dft energy
task dft freq
Am I doing something wrong or is this simply not possible?
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