Federico Bergero

4 Questions 9 Answers 0 Followers

Questions related from Federico Bergero

What does gaussview plot when plotting molecular orbitals?

What does Gaussview plot when visualizing molecular orbitals in the MO editor or the "surfaces" section? A silly question but not answered in any manual. I guess it's the real part of psi? Also...

23 September 2018 9,432 2 View

Does kohn-sham dft use slater determinants? are the equations solved separately?

I'm studying the theory and application of DFT in more detail, I read more tha a couple of books and articles aand I'm still unclear. The Kohn-Sham equations are like Hartree-Fock in that it's a...

08 April 2018 8,894 10 View

Which SCF algorithm is faster? XQC or YQC?

Gaussian 09, as of d.01, has several algorithms for SCF calculations. I paste here the manual descriptions: - The default SCF procedure uses a combination of EDIIS [Kudin02] and CDIIS, with no...

27 October 2017 9,800 5 View

Is it bad to use 6-31++g(d,p) for valence electrons with LANL2DZ ECP for the core electrons?

I did some uB3LYP DFT calculations on several closed and open-shell amine -Fe and Cu complexes. I realized I used the 6-31++g(d,p) basis set for the lighter atoms and for the valence electrons of...

28 March 2017 7,596 2 View