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Simple molecules failing in GAMESS an... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Results » Simple molecules failing in GAMESS and MOPAC « Previous Next »

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Pete Smith
Posted on Thursday, February 03, 2005 - 11:25 am:   

I can't seem to get Geometry Optimization to run for CO2 and HCN in GAMESS (minimal and basic).

The same is true for BF3 in MOPAC (PM3). These jobs continue to fail.
Posted on Thursday, February 03, 2005 - 11:37 am:   

As for the first problem, linear tri-atomic molecules must be specified in cartesian coordinates. Choose 'Cartesian Coordinates' under the 'Advanced Job Options'.

As for the second problem, boron is not parameterized under PM3. Thus you cannot use PM3 on any molecule containing boron. You can see this by looking at the 'Raw Output' of the output file for the failed job.

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