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Re: AuxJK basis functions in ORCA

dummy@example.com (Abdullah) — Sat, 30 Jan 2021 11:29:00 +0000

ok sir thanks

Re: AuxJK basis functions in ORCA

dummy@example.com (sobereva) — Sat, 30 Jan 2021 10:27:12 +0000

Please manually replace the keywords in the .inp file generated by Multiwfn

Re: AuxJK basis functions in ORCA

dummy@example.com (Abdullah) — Sat, 30 Jan 2021 10:11:02 +0000

Thanks Professor, can we modify built-in list of Multiwfn ORCA input templates?

Re: AuxJK basis functions in ORCA

dummy@example.com (sobereva) — Sat, 30 Jan 2021 09:29:23 +0000

Use this instead:
! DLPNO-CCSD(T) normalPNO RIJK def2-TZVPP def2/JK def2-TZVPP/C tightSCF noautostart miniprint nopop

AuxJK basis functions in ORCA

dummy@example.com (Abdullah) — Sat, 30 Jan 2021 05:57:25 +0000

Hi, I have created ORCA input from Multiwfn with these keywords:
! DLPNO-CCSD(T) normalPNO RIJK cc-pVTZ cc-pVTZ/JK cc-pVTZ/C tightSCF noautostart miniprint nopop

I get the following error for AuxJK basis functions not available. Is there any way to use RIJK approximations if auxiliary basis functions are not available for the atom?
There are no AuxJK basis functions on atom number 10 (Li)