Ravi Kumar

4 Questions 8 Answers 0 Followers

Questions related from Ravi Kumar

How to calculate ionization spectra(core orbital spectra i.e. x-ray spectra) using Gaussian09 or Oraca?

I want to plot ionization spectra for Singly, doubly, and triply ionized molecule i.e. to be more specific is the x-ray spectra for singly to triply ionized atom or molecule using Gaussian or Orca ?

05 October 2021 4,710 3 View

How to optimize Geometries at Conical Intersections? or is there any way to optimize metastable structures?

I want to optimize the twisted-pyramidalized and ethylidene-like structure of ethene using Density functional theory (DFT) in Gaussian09. I don,t know how to optimize this kind of structure using...

11 September 2021 5,410 4 View

How to optimize a structure for excited state when there is a bond breaking during optimization in gaussian?

In Gausssian, I have tried to reoptimize that structure by freezing the bond which is breaking in excited state during optimization. Before freezing the bond i have already tried scf = xqc and scf...

21 December 2020 8,694 3 View

How to use def2-tzvp(not tzvp) basis set in gaussian09 ?

How to use def2-tzvp(not tzvp) basis set in gaussian09. since def2-tzvp usually use with turbomole can i use it in gaussian09. if it is possible then how to add diffuse function in def2_tzvp basis...

07 January 2019 1,584 5 View