Dear all,

When I use the double zeta basisset Platinum (II, 4f frozen) for the
calculation (scalar pauli relativistic corepotential and Becke Perdew GGA)
of the energy of planar cluster of 4 Pt-atoms I get an energy of -.4378
a.u.. If I estimate the BSSE by adding a ghost benzene ring (C(II, 1s
frozen) H (II)) I get a lowering of the energy of 11 kJ/mol. Then I tried
using a triple zeta basis ( Platinum (IV, 4f frozen), C(IV, 1s frozen),
H(II)) I find an energy for the planar Pt cluster of -0.42509 a.u. (which
is higher than the value with the II basis). If now I add the ghost benzene
the energy goes down by 215.9 kJ/mol!

Can anyone tell what the problem is? The occupations and the convergence
looked OK in all the cases.

Thanks,

Mark Saeys
Universiteit Gent
Received on 1999-05-06 15:18:12