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December 12, 2019

MOPAC and GAMESS Geometry Optimizatio... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Job Options » MOPAC and GAMESS Geometry Optimization Failing « Previous Next »

Author Message
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.
text/plainMOPAC2007 MINDO/3
MOPAC2007 MINDO3.txt (1.8 k)
text/plainGAMESS 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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