Kalpana Galappaththi

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Questions related from Kalpana Galappaththi

Can any body help me to solve error which i got when i am doing QST2 calculations?

I am trying to find a transition state using QST2 with b3lyp, but I am getting the following error: "New curvilinear step not converged. ***** Convergence failure in GTrans ***** Try using 3...

12 December 2019 4,962 2 View

Could you please anyone help me to rectify the following error in my gaussian input file? QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ?

I need to calculate BSSE. I got the following error message. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #HF/6-31G(D) COUNTERPOISE=2 ' Last...

06 December 2019 6,898 3 View

How to calculate excitation binding energy using TDDFT calculations?

Hi All, Please Let me know, how to calculate excitation binding energy using TDDFT calculations. Thank you

09 February 2018 9,259 3 View

Why the extracts of some natural dye, which are obviously colored, would not absorb in the visible ranger ?

Why the extracts of some natural dye, which are obviously colored, would not absorb in the visible ranger (those have large gap between the LUMO and the HOMO, indicating absorption in the UV...

15 June 2016 1,350 2 View

Can any one please help me with the exact crystal bonding structure of CH3NH3PbI3 ?

27 January 2016 3,682 6 View