From NWChem
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Posts 25


2:49:52 AM PDT  Wed, Oct 30th 2013 

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

vib_vib: bomb 911

There is an error in the input file

For more information see the NWChem manual at http://www.nwchemsw.org/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 6311G**
end
dft
xc m062x
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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12:06:27 PM PDT  Wed, Oct 30th 2013 

Nuclear displacements

Ivo,
I am not quite sure anybody has figured out yet how to calculate the nuclear displacements of a single atom.




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3:19:01 AM PDT  Fri, Nov 1st 2013 

I understand that the vibrational analysis itself cannot be done in a meaningful way, but it would be useful if the program still did the thermochemistry.
I managed to do it by hand now, but since I don't calculate translational entropies on a daily basis, it took me while to figure out how to do it.



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