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Topic: Gaussian09 oniom calculation with pseudopotentials  (Read 17481 times)

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Offline tpain

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Gaussian09 oniom calculation with pseudopotentials
« on: November 05, 2013, 10:43:22 AM »
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

Offline curiouscat

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #1 on: November 05, 2013, 11:22:09 AM »
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?

Offline tpain

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #2 on: November 05, 2013, 11:37:22 AM »
Hi

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

Best

Offline curiouscat

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #3 on: November 05, 2013, 11:47:57 AM »
Try removing the part where it says pseudo=read and re-run.

Just on the basis of googling I may be wrong.

Offline tpain

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #4 on: November 05, 2013, 11:54:02 AM »
Then it does not read the ecp for the Hg atom which in return is an errror

Thanks for the idea

Offline curiouscat

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #5 on: November 05, 2013, 12:07:24 PM »
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....

Offline tpain

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #6 on: November 05, 2013, 01:52:11 PM »
Yes it does not need one. But Im using LAN2DZ for the Hg atom which uses a pseudopotential

Offline MattN

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #7 on: November 20, 2013, 11:37:59 AM »
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,

Offline abneycw

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #8 on: October 30, 2014, 07:56:31 PM »
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.

Offline jfrizzle

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Re: Gaussian09 oniom calculation with pseudopotentials
« Reply #9 on: May 30, 2018, 09:09:40 AM »
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.

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