PC GAMESS/Firefly-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

this is because the conversion from internals to Cartesians
did not converge at one of the intermediate points. Firefly
has better conversion routine so your sample works just fine
with it.

Regards,
Alex Granovsky


On Tue Nov 4 '08, Pedro Silva wrote
-----------------------------------
>Regarding my last email:
>I have found that that during PES scans, the constrained torsion only remains constrained during the first 5 torsion scan steps. Afterwards, its value becomes unpredictable. This does not prevent one from running the PES scan, but it does force us to separate it in several smaller scans with ndisp1=5 each.