Giorgio Visentin

3 Questions 5 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 3,026 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 2,913 5 View

What quantum chemical software is it possible to use in order to calculate electron-phonon coupling and electric conductivity in crystals?

I'm interested in theory of organic semiconductors and solid state Theoretical Chemistry, particularly regarding electron transfer by either hopping and tunnelling mechanism in condensed systems...

14 September 2016 8,432 3 View