Subject: Direct SCF + Morokuma EDA

From: Patrick Bultinck <[email-masked]>
Date: Fri, 26 Apr 1996 11:59:44 +0200 (DFT)

Dear,

I am doing some calculations on complexes with up to a couple of hundred 
basis functions. For the optimizations etc. I use several techniques 
based on Direct SCF. I would like to do a Morokuma energy decomposition 
analysis on the complexes. Most programs I know of, however, do not 
support the combination of Direct SCF AND Morokuma EDA (e.g. GAMESS says 
in INPUT.DOC that DIRSCF=.TRUE. and RUNTYP=MOROKUMA are incompatible).

Can anybody offer some help ? Are there programs that can handle Direct 
SCF + Morokuma EDA ? My hard-disk capability (some 4 Gb) cannot handle it 
because of the fact that GAMESS stores two integral files. I could go in 
parallel with some other workstations, but it's a speed-heterogeneous 
network, which makes that one workstation beats the other so badly that 
the first one fills it's disk and then halts the whole thing.
Could an SSA help, and if so what about the current 2Gb filesystem limit ?

Thanks a million,

Patrick

*****************************************************************************
Patrick Bultinck			Macrocycles Quantum Chemical
Ph. D. Student				Calculations
Dept. Inorganic & Physical Chemistry 
University of Ghent			Tel. Int'l code/32/9/264.44.44
Krijgslaan 281 (S-3)			Fax. Int'l code/32/9/264.49.83
9000 Gent				E-mail : [email-masked]
Belgium					http://allserv.rug.ac.be/~pbultink/
*****************************************************************************