From NWChem
Viewed 1036 times, With a total of 2 Posts
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Gets Around
Threads 30
Posts 63
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| 4:21:37 AM PDT - Thu, Apr 24th 2014 |
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trying to calculate interaction energy between H and O atom(non-bonded interaction energy, not to be confused with OH- ion).
start HO
title "Hydrogen - Oxygen in aug-cc-pvdz basis set"
geometry units angstrom
O -1.874 24.116 62.689
H 0.878 22.906 65.000
end
basis
* library aug-cc-pvdz
end
dft
xc b3lyp
end
driver
maxiter 20
end
task dft energy
task dft optimize
getting errors with this code like:
......
........
------------------------------------------------------------------------
no. of electrons and multiplicity not compatible 9
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
20: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
0:0: no. of electrons and multiplicity not compatible:: 9
(rank:0 hostname:abhisek-workstation pid:7086):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
I wish I could seriously utilize some help here.
thank you.
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Edited On 11:07:31 PM PDT - Thu, Apr 24th 2014 by Neo
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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 8:51:16 AM PDT - Thu, Apr 24th 2014 |
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Hi Neo,
The DFT module assumes by default that you are performing a closed shell calculation. However, neutral OH has 9 electrons and hence there is no way to make a closed shell wavefunction out of this. Depending on what problem you want to solve you can either add a charge, for example, add
charge -1
to create an OH-, specify a spin multiplicity, for example,
dft
...
odft
mult 2
end
to tell the code to do an unrestricted doublet DFT calculation. I hope this helps.
Huub
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Gets Around
Threads 30
Posts 63
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| 2:52:22 AM PDT - Fri, May 9th 2014 |
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Hello Huub,
Thank you for your reply. But I was trying to calculate the DFT energy between non-bonded O-atom and H-atom, not OH- ion.
data i have so far for calculation:
O -1.874 24.116 62.689
H 0.878 22.906 65.000
distance between O and H: 2.50 angstrom.
thank you.
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