From NWChem
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| 6:57:37 PM PDT - Wed, Apr 18th 2012 |
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Hello, everyone
I made a mistake for neb calculation , here is where the program stopped:
full_geometry
geometry
driverinitial
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qmmm: Failed to create geometry 0
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current input line :
41: task qmmm dft neb
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There is an error related to the specified geometry
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I think this is because the initial geometry I provided is unreasonable, but I don't know that in details
. Can you give me a suggestion? Thank you very much.
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