PC GAMESS/Firefly-related discussion club
IRC computations with Firefly
Maurizio Ciofalo
omega@unipa.it
Dear all,
I noticed that Firefly is not able to keep trace of the OPTTOL keyword ($IRC group), though it is explicitly reported in the official PC GAMESS manual of June, 12, 1999 (the last shared with Firefly, I suppose). In other words, Firefly seems to ignore the value of OPTTOL provided by the user, at least within the GS2 pace which I have tested, as I can see in the output file.
Therefore it would be virtually impossibile at present to improve the accuracy of the convergence criteria for difficult cases, as Prof. Bernhard Schlegel suggests to do.
Is there anybody else who faced that problem?
Thank you very much for your attention.
Maurizio
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Fri Nov 14 '08 10:56pm
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