How can i calculate energy of a dimer?

06 June 2016 1 5K Report

Hi, I want to calculate the energy of a dimer using Gaussian 09. so what angle should i choose between two molecules and which parameter to use?

Jayanta Bera

I want to calculate the HOMO and LUMO of Anthracene Dimer. I have used Gaussian 09 program DFT method with B3LYP, 6-31G. I have kept the angle between two molecular plane 51.9o and the distance between two centers of molecules is 5.19A0 as described in a reference paper.Then i have calculated HOMO and LUMO but the values don't match with paper. So I want to know in which process can I calculate this. Is there is a problem with the angle which i fixed 51.9o or the center to center distance?

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