Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: Inaccuracy in the manual

Thomas Pijper
thomaspijper@hotmail.com

Dear Evgeniy,

Thank you for your feedback. Indeed, OPTTOL is with respect to the type of coordinates in which the calculation is performed.


Kind regards,
Thom


On Tue Feb 28 '17 4:32pm, GrEv wrote
------------------------------------
>Hello,

>There seems to be a small inaccuracy/uncertainty in the manual for the description of the OPTTOL option. I was wondering if it always refers to the Cartesian gradient. It looks like it refers to the gradient with respect to coordinates used for geometry optimization. Maybe this should be noted in the manual.

>Regards,
>Evgeniy

[ Previous ] [ Next ] [ Index ]           Tue Feb 28 '17 10:52pm
[ Reply ] [ Edit ] [ Delete ]           This message read 550 times