WebMO Support Forum: MOPAC and GAMESS Geometry Optimization Failing

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August 17, 2019

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WebMO Support Forum » Running WebMO Jobs » Job Options » MOPAC and GAMESS Geometry Optimization Failing

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Pete Smith
Unregistered guest

Posted on Thursday, September 16, 2010 - 4:02 pm:

I apologize for such simple questions...

We are trying to run a Geometry Optimization on PH3. We are using Mopac2007 MINDO/3 and GAMESS RHF Basic 3-21G.

Both jobs fail. I have attached the raw outputs. Any help is appreciated.

MOPAC2007 MINDO/3
MOPAC2007 MINDO3.txt (1.8 k)

GAMESS RHF Basic 3-21G
GAMESS RHF Basic.txt (0.7 k)

Pete Smith
Unregistered guest

Posted on Thursday, September 16, 2010 - 4:11 pm:

One problem solved. MOPAC2007 does not have MINDO/3 capability.

This leads to a new question: Is there a way to remove MINDO/3 from the Theory list?

JR Schmidt
Moderator
Username: Schmidt

Post Number: 161
Registered: 11-2006

Posted on Thursday, September 16, 2010 - 5:10 pm:

You can just edit mopac.html to remove/edit the items. I wasn't aware of the omission either!

Pete Smith
Unregistered guest

Posted on Thursday, September 16, 2010 - 9:15 pm:

Thanks!

It turns out that all of our GAMESS jobs are failing. We get essentially the same raw output as the one posted above. I don't understand what it is telling me.

Do you have any thoughts about the error with GAMESS?

Again, Thanks!
Pete

Pete Smith
Unregistered guest

Posted on Friday, September 17, 2010 - 4:29 pm:

I resolved my GAMESS issue by upgrading to WinGAMESS 2010. I don't know what the problem was, but it's fixed now.

Thanks!

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