Aparajita Ghosh

4 Questions 8 Answers 0 Followers

Questions related from Aparajita Ghosh

In order to compute frequency dependent dielectric constant using RPA ( with local fields ) in VASP how to set the NBANDS?

I am following these steps to calculate the dielectric constant of a zeolite. https://www.vasp.at/wiki/index.php/Dielectric_properties_of_SiC However, In step 2 IPA (independent particle...

03 June 2024 7,251 0 View

What does this Gaussian error mean: The selected state is a singlet. CISGrX: IGrad=3 NXY=2 DFT=T CISAX will form ...?

I am trying to do a single-point polarizability calculation with TDDFT with input : #p polar td=(nstates=8) M062X/6-31+g(d,p) geom=connectivity I am getting an error like: The selected state is...

17 January 2024 9,306 4 View

Gaussian error ntrex1 with no normal termination?

I have been trying to calculate polarizability in Gaussian for benzene molecule but I am getting ntrex1 error. I tried changing everything but can't figure out the problem and how to fix it. Can...

19 July 2023 6,006 2 View

How to calculate the polarizability of MOFs using TD-DFT on Gaussian?

I have tried using freq n polar in the route sec but my job failed. I am not able to figure out where is the problem.

18 July 2023 5,475 9 View