Re: Molcas at IDRIS (Orsay, France)

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Posted by Roland Lindh on November 02, 2000 at 16:16:32:

In Reply to: Molcas at IDRIS (Orsay, France) posted by Allouche Alain on October 27, 2000 at 15:17:46:

I presume that you want to do a geometry optimization. If that is the case two things are missing in your input.
1) input to Alaska (the gradient program)
Input should read
&Alaska &End
End of Input
2) input to structure to drive the geometry optimization
Input should read
&Structure &End
Method SCF
End of input

Finally, when you run the job you should use structure


molcas run structure input > output

Best regards,


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