[MUSKAN BEGOM]

Dear Dirac Community!

I was trying to do some calculation and for that I was generating basis sets. But I realized that the basis sets that are generated from Dirac don't include h-functions (only s,p,d,f,g). Is there any option so that I can get the full basis set..

Best regards,
Muskan Begom

[peterso...@gmail.com]

Hi Muskan,

 

Basis sets at least through i-type are recognized and used routinely in Dirac. What exactly are you trying to do?

 

Best regards,

 

-Kirk

--
You received this message because you are subscribed to the Google Groups "dirac-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to dirac-users...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/dirac-users/CAD0YhLA01eYQfWUNfqmxVCg_mv7oh5PDFv5YLhpFKYoxa4s52A%40mail.gmail.com.

[MUSKAN BEGOM]

Apologies. I should've asked precisely.

Actually I was trying to generate dyall.v4z, aug-dyall.v4z etc, basis sets for larger atoms like Lr, U etc. Using "/scratch/muskan/DIRAC/DIRAC-19.0-Source/build/pam --mw=2000 --scratch=/scratch/achintya/sudipta/Dirac_scratch/ --get="MNF.INP=U_MNF" (for generating d-aug-dyall.v4z for U-atom) --mol=test.mol --inp=test.inp" this keyword. ANd in the MNF file basis set only upto g-functions is there.

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/7DA4B542-0BA3-404F-8484-7A006968D57E%40hxcore.ol.

[peterso...@gmail.com]

Ah, so the problem is in the auto-generated d-aug basis sets, not the original ones in the basis set library?

 

Regards,  -Kirk

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/CAD0YhLA%3D1KmSmEOpwtS39G3cz9UOjy%3DtO0MGvYPWLZf4D_5L4Q%40mail.gmail.com.

[MUSKAN BEGOM]

Yes, the basis sets already present in the library includes all the functions.

But while auto generating even those also do not include h/i functions, including the auto generated augmented basis sets.

Regards,

Muskan

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/FACD2BD9-D2B5-B74A-AEC7-29D5D251444C%40hxcore.ol.

[Hans Jørgen Aagaard Jensen]

Dear Muskan

 

Please enclose an output file, only then can we analyze what happens.

 

Regards, Hans Jørgen.

 

Fra: <dirac...@googlegroups.com> på vegne af MUSKAN BEGOM <mbeg...@gmail.com>
Svar til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Dato: tirsdag den 19. august 2025 kl. 16.26
Til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Emne: Re: [dirac-users]

 

Du får ikke ofte mails fra mbeg...@gmail.com. Få mere at vide om, hvorfor dette er vigtigt

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/CAD0YhLBJOp4TE_zFi%3DL26E8L35Rk47RQpe%2BEbQaB1NA4Go09tg%40mail.gmail.com.

[MUSKAN BEGOM]

Dear Dirac Community!

I've attached a file regarding my concern where I have pasted the outputs of the basis sets that are auto-generated and that are already present in the library for U atom as an example.

Regards.

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/0F817EB3-2E72-4E63-AD73-3FE61397D456%40sdu.dk.

[stefan]

Dear Muskan,

the problem is that you are looking at the MNF basis set file which is generated by the AMFI code (atomic mean field code) on the fly from the parent basis set file.  This basis set is not used in the actual DIRAC calculation and shouldn't be of concern to you. It's used to construct a two-electron correction term to the X2C Hamiltonian. 

The version implemented in DIRAC does not support functions beyond g and any functions with angular momentum > g present in the  parent file are ignored. 

The autogenerated file you are looking for has a different name, someone else might be able to help you here.

with my best regards

Stefan