Posted by Valera Veryazov on July 18, 2002 at 13:01:03:
In Reply to: Re: MOLCAS GUI posted by A T on July 18, 2002 at 12:11:53:
: I just realised that I need to have the findsym.exe on the same machine. The problem is that Cerius2 is on another machine from the actual MOLCAS5.2 installation, so I have to copy the files needed onto the machine where Cerius2 is. I only need to use the MOLCAS GUI to set up input files and visualise the orbitals.
: Could you please tell me what files does the MOLCAS GUI needs to read?
To produce the set of input files you need bin/mipi.exe, src/mipi/bin/findsym.exe and
some data files from data/ directory (I think all *.db).
To visualize orbitals - the only file you need is *.M2Msi
if you are using for calculation a machine with different architecture - do not
forget to add keyword ASCII into GRID_IT input.
And if the bug with hanging of GUI during basis set selection is reproducable -
please, let me know.. (I remember some kind of 'floating' problems of this kind -
try to press a button 'Show coordinates' before selection of basis set -
may be the list of atoms is corrupted).
Valera.
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