UT theoretical chemistry code forum

thanks professor,
you help me a lot, can you recommend some references to me in order to deepen my understanding？

Dear professor, i have some questions to consult you, 1.as for iopt=1 or 2 with structures having converged by iopt=7 or 3, whether the lower the ediff means to converge better or not? how can i determine the proper value? 2.If there are some charges with the structure, how can the structure converg...

thanks for your advice and suggestion.
I will follow your idea to do my successive work and show my results to help others.
(*∩_∩*)

professor,as the progress goes, the fore is becoming large and larger. what is wrong with my calculation。—.— ----------------------------------------------------------------------- 0 0.009947 -1151.241600 0.000000 1 1.457864 -1150.657000 0.584600 2 1.015996 -1150.757500 0.484100 3 0.847598 -1151.729...

thanks professor, i am so awkward that such a foolish mistake is made by myself[attachment=0]neb.rar[/attachment]. I tried instantly as i saw your reply with the structure being corrected. however the force seemed to fluctuate at about 0.4 in some images. can you analyse the reason causing this phen...

thanks for reply.
you mean, the number of images was not enough?
while the number is about 3 by dist.pl, will it need insert 7 or more images to make the clneb converge?

Dear professor, Thanks for creating such a valuable tool. Although several trials have been done successfully.However, there was a big trouble with my calculation that my images seemed hard to converge. And this problem confused me several days without any process. Here is my experimental details an...