Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional

A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional
Manash Protim Borpuzari, Rahul Kar
System-dependent nonempirical tuning of range-separated functional provides a way to minimize the delocalization error of the system. However, existing nonempirical tuning method requires the computation of several ΔSCF calculations to determine the optimal μ value. In this article, we have defined a scheme to evaluate the optimal μ value with single self-consistent field calculation. Our method is based on the evaluation of the spherically symmetric average Electron localization function (ELF) region. According to this scheme, the radius of the spherically symmetric average ELF region gives is a measure of the distance at which the long-range part of the range-separated functional becomes dominant. Numerical results indicate that our method improves the reproduction of HOMO energies and HOMO-LUMO gap in comparison to global and IP-tuned range-separated functional. Moreover, in case of HOMO energies, maximum error of the ELF-tuned functional is considerably smaller than the global and IP-tuned functional. Furthermore, our method gives considerably smaller deviation of HOMO energies from ΔSCF IP than global range-separated functional. © 2017 Wiley Periodicals, Inc. We have defined a new scheme to evaluate the optimal μ of the range-separated functional. The advantage of this method over global range-separated functional is that it is system dependent and its advantage over IP-tuned method is that it requires only one energy calculation and it does not require the calculation of cationic state. Our method improves the reproduction of HOMO energies and HOMO-LUMO gap in comparison to global and IP-tuned range-separated functional.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24876

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