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 4,832 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 6,713 3 View

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

27 January 2016 3,618 6 View