Giorgio Visentin

2 Questions 4 Answers 0 Followers

Questions related from Giorgio Visentin

How to use Fock-Space Coupled Cluster method to model diatomics at the dissociation distance?

Very often, when using relativistic Fock-Space CC method to model potential energy curves (PECs) of diatomics, I notice that the calculation diverges at the dissociation distance of the two...

25 January 2023 2,949 2 View

How may it be possible to describe a protonation process via an IRC calculation? How may I depict the Transition State of the reactive system?

Protonation representation via IRC

16 March 2017 2,820 5 View