Subject: Gaussian & PCM

From: <[email-masked]>
Date: Tue, 28 Oct 1997 14:28:23 +0100 (CET)

Recently there have been some inquiries about different PCM models available
in the Gaussian package and, in particular, dr.Norrby has given some 
incomplete information about the new version developed in Italy (the  
so-called PCM/DIR). 
Actually this version is being developed by our group at the University
of Naples, in collaboration with Jacopo Tomasi's group at the University 
of Pisa. 
A fully integrated version will be available in the next release of the 
Gaussian package (hopefully at the beginning of the new year). A part of
the code has been implemented also in Gaussian 94 (version D.4): this
implementation, which has been distributed to some researchers that had
requested it, allows PCM and COSMO computations of energies
and analytical gradients at the HF and DFT levels and of energies also at
post-HF levels. Several solvents can be used changing a single keyword and 
a particularly effective cavity model (UAHF) has been also implemented.
This version is being used by more than two years and a number of papers 
(see below) are already available, which document its development and
validation.
If someone is interested in the version running on Gaussian 94
(recalling that it is not the complete version that is going to appear
in the next Gaussian), he can contact us at the addresses below.

STRUCTURE AND MOLECULAR DYNAMICS GROUP (University of Naples, Italy)
Professor Vincenzo Barone
Dr. Maurizio Cossi
Dr. Carlo Adamo
Dr. Andrea Di Matteo
Dr. Nadia Rega

******************  References of PCM **************************

M.Cossi,V.Barone,R.Cammi,J.Tomasi, Chem.Phys.Lett. 255,327-335 (1996).
V.Barone, Chem.Phys.Lett. 262,201-206 (1996).
C.Adamo,V.Dillet,V.Barone, Chem.Phys.Lett. 263,113-118 (1996).
N.Rega,M.Cossi,V.Barone, J.Chem.Phys. 105,11060-11067 (1996).
V.Barone,M.Cossi,J.Tomasi, J.Chem.Phys. 107,3210-3221 (1997).
V.Barone,M.Cossi, J.Phys.Chem.  in press
V.Barone,M.Cossi,J.Tomasi,J.Comput.Chem., in press.
N.Rega,M.Cossi,V.Barone, J.Am.Chem.Soc. in press
V.Barone,A.Bencini,A.Di Matteo, J.Am.Chem.Soc., in press.

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  prof. Vincenzo Barone                 | 
  Dipartimento di Chimica               | tel. +39-81-5476503
  Universita' Federico II               | fax  +39-81-5527771
  via Mezzocannone 4                    | e-mail [email-masked]
  I-80134 Napoli                        |
  Italy                                 |
-------------------------------------------------------------------------------
  Dr. Maurizio Cossi                    | 
  Dipartimento di Chimica               | tel. +39-81-5476504
  Universita' Federico II               | fax  +39-81-5527771
  via Mezzocannone 4                    | e-mail [email-masked]
  I-80134 Napoli                        |
  Italy                                 |
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