Satyabrata Maiti

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Questions related from Satyabrata Maiti

Does gaussian ignore imaginary frequency while calculating thermochemical properties of transition state?

Transition state from Gaussian QST3 must have imaginary frequency. For zero point energy correction if someone takes this frequency then it'll be erroneous. My concern is that whether Gaussian 16...

26 August 2019 2,466 2 View

Does counterpoise correction not consider electron delocalization between two fragments if there is a possibility of electron delocalization ?

I want to calculate the complexation energy of two stacked aromatic system. If I use counterpoise correction then does it not consider non covalent electron delocalization (n to sigma* or pi to pi*) ?

03 January 2018 3,602 0 View