Subject: Morokuma eda, summary

From: Patrick Bultinck <[email-masked]>
Date: Tue, 3 Oct 1995 14:39:15 +0200 (DFT)

Dear netters,

It turns out that there are not too many programs which allow for 
Morokuma energy decomposition analysis out there...

Gamess and Monstergauss are capable, and it is on the g94 wish-list.

My problem was mainly that I cannot do a direct SCF calculation with 
GAMESS, AND a Morokuma eda. The problem is still not really solved !

Several people mentionned the $SCF DIRSCF=.TRUE. $END line for GAMESS 
runs, but... I found in INPUT.DOC (GAMESS documentation) that this line 
is not compatible with : RUNTYP=MOROKUMA.

Thanks for the effort, but it seems I am buying a 10 GB disk...

Patrick

P.S. Note from INPUT.DOC

          The present implementation has some quirks:
          1. The initial guess of the monomer orbitals is always
             HCORE, so check your monomer energies carefully!
          2. There is no restart capability.
          3. The use of symmetry is turned off internally.
          4. There is no direct SCF option.  Two separate integral
             files are used, so extra disk space is needed.
          5. The option applies only to ab initio RHF cases.