Giannis Karamanis

4 Questions 9 Answers 0 Followers

Questions related from Giannis Karamanis

Is it acceptable to use different values of Hubbard's U potential for applications in zeolites?

I have used the linear responce method to calculate Hubbard's U in VASP as indicated by VASP tutorals in their website. I give the...

09 November 2021 558 8 View

Is there any energy decomposition analysis for covalent interactions?

Hello everyone! I am looking for a way to analyze the interaction of a gas with the adsorption site of a solid. SAPT seems very attractive for non-covalent interactions but when the adsorption...

19 July 2021 3,266 3 View

Is there a book with VASP solved examples?

Hello everybody! As VASP is a difficult program to use and one can face various problems - from difficulties completing calculations, to reliability in the results - I would like to have a library...

12 June 2020 5,129 7 View

How to apply magnetic field in Gaussian software?

As said, I can't find anywhere how to syntax an input with magnetic field applied. Does anybody know how to do it? I work with gaussian 03w but I guess the syntax for it hasn't changed.

01 January 1970 9,699 6 View