Dhanya P K

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Questions related from Dhanya P K

How to resolve the Gaussian 09 error for interaction energy calculation?

Here I am attaching the screenshot of the gaussian error and level of theory for the interaction energy calculation. how to resolve that error? I repeated it many times but got same error again...

06 January 2023 3,706 4 View

Question about uv - visible absorption spectra?

Hi, I am Dhanya P K, a research scholar from India.I have log file of uv - visible absorption spectra of my compounds obtained from Gaussian 09 software But i am confusing how to analyse the...

19 October 2022 5,408 0 View

How interaction energies can be calculated to study sensing behavior??

Hi I am Dhanya P K, a research scholar from India. I want to study the sensing behavior of naphtyridine derivatives with sulphate ion. How to calculate interaction energy from Gaussian output log...

19 October 2022 6,022 2 View

How two photon absorption (TPA) can be calculated using DFT in Gaussian 09 software??

Hi, I am Dhanya P K, a research scholar from India. Please answer this question about TPA. how to calculate two photon absorption (TPA), a third order NLO phenomenon using DFT in Gaussian. What...

19 October 2022 4,236 0 View

Is it necessary to get the decreasing order of HOMO LUMO GAP and increasing order of hyperpolarizabilities are the same??

Hi i am Dhanya, a research scholar from kerala university. i am studying non- linear optical properties of a set of compounds using DFT with functional B3LYP and basis set 6311G (d p)using...

07 May 2022 6,310 2 View