Re: MOLCAS GUI

Posted by A T on July 18, 2002 at 14:39:05:

In Reply to: Re: MOLCAS GUI posted by Valera Veryazov on July 18, 2002 at 13:01:03:

: 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, Thanks for your help!

A T

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Comments:
: : : 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, Thanks for your help! : A T