Miguel Reina

2 Questions 8 Answers 0 Followers

Questions related from Miguel Reina

How might I add the Zero-point energy value from a single point calculation? after ONIOM optimization

Once I have the ONIOM optimization, I have done a single point calculation with all the system in DFT, then I have to found zero-point energy but I don't know how

24 June 2015 123 7 View

Can somewone help with my transition state QST2-ONIOM-Gaussian problem?

I'm working with a big system of 442 atoms and I applying ONIOM method so I have a QM:MM.The high level is B3LYP/6-31G(d,p) and the low level Molecular Mechanics with UFF.I'm aware of the...

12 May 2015 8,814 7 View