UT theoretical chemistry code forum

Great - thanks for your reply. I was unaware that I should restart with the CENTCAR. I've been using this method for several days now, and everything seems to be restarting well .... now if I can just get my forces to fall below 0.01-0.02 eV/A!

I have a question regarding the restart of Dimer jobs, so I will put it here since this thread deals with that topic. I am using the dimer method to search for the first-order saddle point associated with the highest-energy image of a CI-NEB job I performed for a surface reaction TS search. I am ...

That worked perfectly! The additional comments concerning the use of dymmatrix.pl for multiple image jobs were very helpful. As should be expected, the extracted frequencies matched those from the single image job, so everything seems to be working well. Now, it's time to test the convergence of the ...

graeme wrote : > The way you set this up is not quite right. I see that the instructions on > the web page are not clear. I have modified the page: > http://theory.cm.utexas.edu/vtsttools/dynmat/ > If it is still not understandable, let me know and I'll try again. After reading your updated ...

I am attempting to use Dynmat VTST tool in parallel to obtain vibrational frequencies. The VTST web page described that this set up was fairly similar to the NEB set up. Going off of this statement, I created 4 directories, numbered 01 through 04. In each directory, I placed a DISPLACECAR with ...