Subject: DFT and PCM in G98

From: [email-masked]
Date: Sat, 15 May 1999 10:56:17 +0100 (CET)

Dear Colleagues,
there have been some queries about both new Density Functionals and PCM in G98.
Being among the authors of both parts of the program, I would like to clarify
matters.
1) Concerning DFT, only the very recent PBE0 model and those containing the
Laplacian of the density or the kinetic energy are not yet available in G98.

2) Concerning PCM, all the three models, D-PCM (the original one), C-PCM (very
close to COSMO and essentially identical at least for the electrostatic part
using XCOSMO=0.5) and IEF-PCM are available at the HF and DFT levels for 
energy and analytical gradients (both RHF and UHF and, possibly, including
pseudopotentials). Correlated computations (not yet MC-SCF) of energies can be
also performed.

3) The problem with this part of the program is that it is rapidly evolving
and that the number of options is so large that it is impossible to summarize
them in the manual.

4) Another recent question is that giving EPS=XX.XXX in the input of PCM, the 
output of the program still says that the solvent is water. While it is true 
that water parameters are used for the non electrostatic part (since they have 
not been updated from input) the dielectric constant becomes that given from input.
The value is written giving the keyword DUMP to PCM.

I remain at the disposal of the CCL community for further clarifications.
Best regards
                          Vincenzo Barone

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       Prof.Vincenzo Barone, full Professor of Physical Chemistry
Dipartimento di Chimica         |   phone:  +39-81-5476503
Universita' Federico II         |   fax:    +39-81-5527771
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