Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
error(transforming internals to cartesians),relaxed surface scan with dlc's
Slava
svkohut@yahoo.com
Dear folks!
I have a following problem. I use FF to perform RSC of a selected dihedral. When I scaned dihedral in a range of (0 - 360) deg, everything was ok, execution begun and ended normally. But when I wanted to perform more precise scan in the vicinity of minimum and changed range of scanning(and step), I got an error, something like this 'transforming displacements from internals to cartesians can not be performed'. Moreover, RMS error in iteration increase with the increase of number of iterations, that makes no sense in increasing itbmat. I tried to find sollution in a related posts, but I didn't succeed in it. What is going wrong? The first and the second input are practically the SAME!Regards,
Sviataslau Kohut
[ This message was edited on Wed Sep 29 '10 at 10:13am by the author ]
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Wed Sep 29 '10 10:13am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 822 times