Samaneh Bagheri novir

5 Questions 7 Answers 0 Followers

Questions related from Samaneh Bagheri novir

How can i import a norm-conserving pseudopotential for example for lanthanides or actinides which have not been tested sufficiently in castep ?

I want to calculate thermodynamic properties of a primitive cell of a crystal which contain a heavy metal ( actinide) with castep. but i get this error: Please choose a norm-conserving, not...

22 December 2018 8,763 0 View

Can someone advise on the Error l914 in TD-OPT calculation with gaussian?

I do TD-opt calculations for geometry optimization in excited state, and I get this error: You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in...

02 May 2014 1,116 19 View

How can we draw vibrationally resolved absorption spectra?

I want to draw vibrationally resolved absorption spectra i.e. relative intensity along with E/cm-1 using a computational method. I performed TDDFT single point and frequency calculations. How can...

07 April 2014 8,129 3 View

What is experimental 0-0 energies?

How can we obtain "experimental E00"? I know E00 can be a result from DFT and TDDFT calculation: E00= E adia -DE ZPVE. But I do not know what is experimental E00 and how I can calculate it.

16 December 2013 7,381 1 View

How can I calculate electronic densities associated to ground and excited states with DFT and TDDFT?

I want to calculate the electronic density of ground and excited states, note the differences between them and therefore measure the charge transfer. I know cubegen in gaussian is useful for this...

23 November 2013 1,108 10 View