Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^3: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux
Luca Maidich
luca.maidich@gmail.com
Dear Peter,
I tried to play around with some option (NSTEP in $CONTRL and a couple of things in $SCF) but I couldn't find the a solution for your problem. Anyway what it seems from my calculations is that at some point (around 270 degrees) the geometries start to oscillate periodically.
A possible suggestion could be to split in several jobs the complete scan of the coordinate, in this way I think you can have more control on the scan.I'm attaching the input file that produces the output I talked about.
Kind Regards
Luca Maidich
 | This message contains the 2 kb attachment
[ AM1_Scan_LM.inp ] |
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Tue Nov 8 '11 9:37pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 740 times