Subject: Pt parameter

From: <[email-masked]>
Date: Wed, 01 Feb 1995 08:52:01 EST

NOTE FROM: C. Qian  [email-masked]
  NITC EXPR CTR CO41B1
  Tel. (517)496-6938, Fax (517)496-5121
SUBJECT: Pt parameter
Dear all:
Two weeks ago, I posted a question regarding the information of
Platinum parameters and base set for Gaussian calculation.  So
far I got two responses ( I will summarize below).  However, if
you have any more suggestion, please send it to me or the net,
thank you very much again.

     There are some Pt bases in Huzinaga's 'Green' Book:
  "Gaussian basis sets for molecular calculations",
   Physical science data Number 16, Pub: Elsevier 1984.
       John Waite ([email-masked])
You of course know, that already in the G90 program there are some
RECP and basis sets for Platinum. There are also other parameters
awailable (Pseudopotentials Durand&Barthelat, Stoll&Preuss, Pitzer&
Ermler, Christiansen etc.)
The main problem is, that You have to intoduce both, the correlation
and the ralativistic into Your calculaton in order to gain reasonable
results. This may be a limiting factor according the system size. Due to
the N**7 problem You will very fast run out of the disk/memory limits.
Recently, we did MP2, CCSD(T) and DFT calculations on some M+(CnHm)
systems (up to C6) and found the pertubational treatment suitable just
for pure dative bonding. With platinum You have to take care about the
nearly degenerated s1d9 and d10 states and MCSCF is strongly recommented.

Anyway, I could try to find and send You few other references. However,
try first with the Hay&Wadt RECP of gaussian

Jan Hrusak

C. Peter Qian
NITC EXPR CTR, CO41B1, Dow Corning Corp.
Midland, MI 48686-0994