Dear Turbomole experts,
I would like to know the correlation energy in calculations using TMHF and Lh12ct-SsifPW9 functionals.
in the $subenergy section of the control file both exchange and correlation contirbutions are listed as zero for both functionals. Is there a way to access the correlation energy some other way?
If it can not be printed, would it give the correct results if i define a functional using xclib which in case of TMHF would only consist of the B95 correlation functional which according to
https://doi.org/10.1063/5.0100439 is the one used for the correlation energy in tmhf, and rerun using $scfiterlimit 1 and $scfdamp start=100000000000 and read of the total energy from that run (or for that matter even use any functional which uses B95 for correlation and use the correlation energy printed in $subenergy)?
Thanks for any help,
best regards,
Franz
update:
i tried my own suggestion with functional libxc 240 (MGGA_C_BC95 (id=240): Becke correlation 95)
also no correlation energy is written in $subenergy but i can read of the exchange correlation energy in the normal SCF output
Exc = -1.40427110940 Coul = 312.223154474
and since i have no exchange functional this should be the correlation contribution only.
now i get some number in a clumsy way. if someone could comment on whether this is the correct one for the tmhf case it would be appreciated, or of course if there is a better way to just write out the energy, because for Lh12ct-SsifPW9 i did not find the appropriate correlation functional in libxc.
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