Re: [SIESTA-L] Comparing energy outputs between siesta andgaussian

[Dr. Felipe A. Bulat]

I said relative energies, like when you compare a reaction barrier, or energy
difference between isomers.

Quoting Oleksandr Voznyy <[EMAIL PROTECTED]>:

(well converged) SIESTA relative energies should be comparable

to other methods, like all electron calculations with gaussian.

Etot obtained with different XC potentials are not comparable!
So you would definitely not get comparable values with Gaussian.