AuxJK basis functions in ORCA

Abdullah · 2021-01-30 05:57:25

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)

sobereva · 2021-01-30 09:29:23

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

Abdullah · 2021-01-30 10:11:02

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

sobereva · 2021-01-30 10:27:12

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

Abdullah · 2021-01-30 11:29:00

ok sir thanks

Multiwfn forum

#12021-01-30 05:57:25

AuxJK basis functions in ORCA

#22021-01-30 09:29:23

Re: AuxJK basis functions in ORCA

#32021-01-30 10:11:02

Re: AuxJK basis functions in ORCA

#42021-01-30 10:27:12

Re: AuxJK basis functions in ORCA

#52021-01-30 11:29:00

Re: AuxJK basis functions in ORCA

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