Subject: once again, Looking for program

From: <[email-masked]>
Date: Mon, 2 Jun 1997 15:03:28 +0200 (MESZ)

Dear colleagues,

once again, I'll submit my question regarding the most
efficient way of doing sophisticated post-HF calculations on quite
largely TM-systems. I must me apologize for this second inquiry, but
the reponses concerning my first submission last week cannot be received
correctly because our mail server was run into problems.

Many thanks
Thomas

---------------- original message ----------------------------------
 
in order to examine the reliability of the DFT-treatment, I've been
looking for the most efficient way of performing some calculations
on our catalyst models with highly sophisticated single reference 
post-HF methods, such as CCSD[T], CPF or MCPF.
A system under investigation is f.i. cationic NiC9H15 (C1-symmetry), 
consisting of 86 electrons within 246 basis functions. 
Which commercial program system should best be suitable of doing this large 
job regarding efficient consumption of cpu-time and storage space and
possible restart facilities ?
Any suggestions are highly appreciated.

-- Thomas