Ceilidh ... Re: creation of wfn file

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Re: creation of wfn file

wfn file will be a part of the PUNCH file, you should copy a section between the lines

"----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"
....
"----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"

to a separate filename.wfn file

Best regards,
Alexey

------------------------------------------------------
>Dear all
>I want to create wfn file to use AIMAll program. I'm using AIMPAC=1 key in $CONTRL but there is not any wfn file in Firefly directory. What is wrong in my input?

Mon Aug 19 '13 0:38am

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