Author Topic: Semi-empirical calculations-basic question  (Read 51 times)

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Offline k.cerda

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Semi-empirical calculations-basic question
« on: October 10, 2020, 11:09 »

I'm just learning to use QuantumATK for my thesis work. I need to simulate organic molecules which contain 5500-15.000 atoms. Therefore DFT does not seem to be feasible due to the large number of atoms. I turned to Semi-Empirical method and it also does not seem to be capable of converging with such number of atoms.  Today I was reading the QuantumATK manual pages and came across the following paragraph:


The Hückel parameters have been fitted for non-self-consistent calculations. To use the parameters in self-consistent calculations, the self-consistent onsite shifts must be compensated by a reverse shift of the vacuum_levels."

on page:

Combining this expression with the fact that the no SCF checkbox is checked by default in Semi-Empirical Calculator, can we say that the results of  non-self-consistent calculations with Semi Empirical Calculator in QuantumATK are valid and accurate? In other words, are the results of no SCF Semi-Empirical calculations valid? I understand that self-consistent field is no doubt more accurate but given the very large number of atoms, can the results of non-self-consistent Semi Empirical package be considered valid for a thesis or publication work?

K. Cerda