UT theoretical chemistry code forum

Prof. Graeme, thank you very much for looking into this, for taking the time to explain it in detail my example and for the patch. I see that the small patch is already included in the main folder of the last downloadable version (vtstcode-184.tgz), and I will be talking to my cluster administrators...

Dear Prof. Greame, thanks for your quick answer, it helped me a lot with some of my questions but I still struggle to understand the final steps in my calculation. I would greatly appreciate if you could help me clarify some last things: The final geometries(#X), relevant "Dimer" messages ...

Dear all, I am having some problems understanding the structure of a dimer calculation, in particular about the convergence criteria, when the CENTCAR is written and specially why there seem to be rotational steps after the last CENTCAR (point 4 below). In the attached example the last step only say...