I'm doing simulations with two different molecules, but it always ends up falling into the same problem, it seems that the Gaussian doesn't balance the molecules when I calculate the cation and anion. When I calculate the charge of both, it seems that you have a preference for a particular molecule that I cannot identify which is. For the neutral calculation with one and two molecules the results are consistent. I thought about generating a surface of electrostatic potential but that doesn't solve my problem.
Note: I'm drawing the molecules in Avogadro, I don't know if this interferes with anything, but it generates an input for the Gaussian
does anyone have any suggestions?
Alexis Antoinette Ann Delgado
Para otimização utilizo com o wb e para o tddft com o M06
#p wB97XD/6-31g** nosymm gfinput gfprint pop=Regular pop=esp
#p M06/6-31g** nosymm td=(nstates=10) gfinput gfprint pop=Regular
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