[tpain]

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

[curiouscat]

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?

[tpain]

Hi

I use the standard LAN2DZ provided in gaussian I think its in the gaussian directory

Best

[curiouscat]

Try removing the part where it says pseudo=read and re-run.

Just on the basis of googling I may be wrong.

[tpain]

Then it does not read the ecp for the Hg atom which in return is an errror

Thanks for the idea

[curiouscat]

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....

[tpain]

Yes it does not need one. But Im using LAN2DZ for the Hg atom which uses a pseudopotential

[MattN]

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,

[abneycw]

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.

[jfrizzle]

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.