Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Re^2: UNABLE TO GENERATE PRINCIPAL AXES,

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

Thank you Alex. Seems like there are still issues with this particular molecule.

I tried nosymmetry scan, molecule implodes into itself after several steps.

C2h scan is much worse, it fails convergence from internals to cartesians at the very first step

I would appreciate any suggestions

Jonas

This message contains the 211 kb attachment
[ c2h.zip ]

[ Previous ] [ Next ] [ Index ]           Mon Sep 6 '10 5:05pm
[ Reply ] [ Edit ] [ Delete ]           This message read 723 times