Chemical Forums
Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: tpain on November 05, 2013, 10:43:22 AM
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Hi All.
Im trying to run a two layer oniom calculations (QM/MM) with pseudopotentials for Hg atom. My Input is
%nprocshared=8
# opt oniom(m06l/gen:uff) scrf=(solvent=water,oniompcm=x) nosymm int=ultrafine scf=(tight,vshift=100,maxcyc=512) pseudo=read
title
charge/mul
specification of the molecule
6-311++g(3df,3pd)
****
Hg 0
LANL2DZ
****
Hg 0
LANL2DZ
It gave me an error
Unrecognized potential number 6 in GetPot.
Error termination via Lnk1e in /usr/local/g09/l301.exe at Mon Nov 4 14:21:55 2013.
Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds.
File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1
Please help
Best
T-pain
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What's the path where you store your pseudopotentials?
Is there a pseudopotential file for Hg?
Does it have the name it is looking for?
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Hi
I use the standard LAN2DZ provided in gaussian I think its in the gaussian directory
Best
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Try removing the part where it says pseudo=read and re-run.
Just on the basis of googling I may be wrong.
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Then it does not read the ecp for the Hg atom which in return is an errror
Thanks for the idea
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According to what I gleaned 6-311++g doesn't need a pspot. Is that true?
Do you just have a single Hg atom in your calculation? Or....
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Yes it does not need one. But Im using LAN2DZ for the Hg atom which uses a pseudopotential
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Has anyone come up with a solution to this? I'm getting the same error message, but using lead and the MWB78 Pseudopotential:
#p opt=calcfc b3lyp/GEN Pseudo=Read scrf=(iefpcm,solvent=water) gfinput nosymm
...
H O Fe 0
6-31G
****
Pb 0
MWB78
****
Pb 0
MWB78
Thanks,
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Sorry for necroposting on this, but it's been viewed over 1,000 times so I figure people are still interested.
Anyhow, I think I came across a solution. I'm trying to do QM/MM calculations with uranium and was running into the same "Unrecognized potential number 6 in GetPot" error. I'm using the Stuttgart RSC 1997 basis set for uranium with a 60 core electron pseudopotential. My header included:
# opt oniom(b3lyp/gen:uff) nosymm scf=xqc int=grid=ultrafine pseudo=read
And at the bottom were included my basis sets and pseudopotential for uranium. After my jobs crashed a few times, I tried the following:
# opt oniom(b3lyp/genecp:uff) nosymm scf=xqc int=grid=ultrafine
You can see the changes were nothing too crazy. I simply indicated the use of pseudopotentials with the generic basis set and deleted the "pseudo=read" keyword. So far, so good.
Hope this helps.
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Make sure to check that you only have one blank line between your coordinates and your pseudopotentials. Adding a second line led to this error for me.