Hi all To do a CP on a chemical reaction, I plan follow steps, minimizing electrons, minimizing ions,randomize positions, finding maximum time step compatible with ficticious electron mass, then the recommendations said to verify forces,comparing BO vs CP forces in several simulations points, as in 2006 Tangley paper, where delta rms between both forces is calculated. There is some recommend delta rms value to chemical reactions ? If not, because depends on system, as I understood which must be done is work with a smaller ficticious mass or do BOMD, could someone clear me this point or signal some seminal job to follow ?
Thanking in advance your help and support. Best Regards Marc Segovia Catedra de Quimica Cuantica DETEMA- Facultad de Quimica Universidad de la Republica Uruguay ccbg.fq.edu.uy
