Dear ADF user,
Sorry to bother you again.
When I begin to do the calulation of single point energy of CH3I, I use two
fragments: ch3 and I.
both are:
unrestricted
charge 0 1
**********
After I got the two TAPE21 and mv them to the fragment file.
In the input file of the ch3I,
I use:
restricted/unrestricted
charge 0 0
**********
Then the ADF exits, the output file write:
ADF EXIT called
UNRESTRICTED FRAGMENT FILE
***********
Does anyone know what wrong it is?

Thank you very much
xianghuai

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Received on 2001-08-15 18:23:44