Re: Molcas at IDRIS (Orsay, France)

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:

Hi,
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

i.e.

molcas run structure input > output

Best regards,

-roland

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: Hi, : 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 : i.e. : molcas run structure input > output : : Best regards, : -roland