I have looked around to find the method that Ghemical uses to do a "simple" geometry optimization but havent found anything yet. Can someone tell me which gradient method is used to optimized the structures, and how it fairs with semi-empirical methods. - Thanks -
Submitted by
felipe lira
;
posted on
Thursday, January 21, 2010
Anyone knows how to get a complete manual of ghemical?
What is the best way to proceed geometry optimization? delta cutoff or gradient?
No limited steps?
Regards,
Felipe