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

作者：Borpuzari Manash Protim; Kar Rahul^*

来源：Journal of Computational Chemistry, 2017, 38(26): 2258-2267.

DOI：10.1002/jcc.24876

• ELF-tuning
• range-separated functional
• orbital energies
• non-empirical tuning

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 SCF calculations to determine the optimal value. In this article, we have defined a scheme to evaluate the optimal value with single self-consistent field calculation. Our method is based on the evaluation of the spherically symmetric average Electron localization 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 SCF IP than global range-separated functional.

• 出版日期2017-10-5