How is the calculation of SCF energy assuming Gaussian charge distribution by using Gaussian 16?

28 May 2024 0 10K Report

Dear all,

I want to perform a computational calculation with Gaussian 16 software, in which the nuclear volume is taken into account.

According to the manual of this software, I found that by using the keyword "RadNuclear"

in front of the atom's name in the input file, this calculation can be done.

However, when the calculations are completed, the SCF value is the same as when I perform the calculation assuming nuclei as a point charge.

I would really appreciate if you could help me how to proceed for calculations assuming Gaussian charge distribution.

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