Re: frequencies for isotopically substituted molecule?

From: Marcel Swart <m.swart_at_email.domain.hidden>
Date: Fri, 11 May 2001 16:25:44 +0200

>Dear colleagues,
>
>I did a frequency calculation in ADF1999. Now I would like to use this
>result to calculate the frequencies for the same molecule in which the
>hydrogen atoms are isotopically substituted by deuterium. Is there an
>option in ADF to do this?
>
>Thanks,
>
>Mark

Yes, you can do this by CREATEing a new tape for the Deuterium.
See the User guide.
Received on 2001-05-11 16:32:59