HSE calculations-details
Posted: Tue Nov 02, 2010 4:50 pm
hi all,
can someone explain me the difference between HFSCREEN and LTHOMAS flags in HSE calculations. According to the manual, by setting the HFSCREEN flag to some real number, the long range Fock exchange potential will be truncated and represented by the corresponding DFT counterpart. If LTHOMAS flag is set, the manual reads, a similar decomposition of the exchange functional is used. So what is the difference? Which one should we select to achieve fast, yet well converged results ?
Thank you.
can someone explain me the difference between HFSCREEN and LTHOMAS flags in HSE calculations. According to the manual, by setting the HFSCREEN flag to some real number, the long range Fock exchange potential will be truncated and represented by the corresponding DFT counterpart. If LTHOMAS flag is set, the manual reads, a similar decomposition of the exchange functional is used. So what is the difference? Which one should we select to achieve fast, yet well converged results ?
Thank you.