Dear ADF-users,

There are still a few things I don't understand in the fragments approach
used by ADF. (I mean fragments larger than one atom.)

When I calculate the following two values, where exactly does the
difference between them come from (apart from BSSE)?

(1) DE = E (AB) - E (A) - E (B), with E = 'Total Bonding Energy' from a
geometry optimization of AB, A and B

and

(2) the 'Total Bonding Energy' from single point calculation of BE, built
up from the fragments A and B

Maybe (1) is not correct, because this 'Total Bonding Energies'
are not really 'total energies'? I'm sorry if this is an FAQ...

Thank you in advance,

Els
Received on 2003-07-15 11:08:21