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Re^4: Clarification required in plotting DOS and IR spectra when SBKJC is used..

Siddheshwar Chopra

Dear Alex,
Thank you for confirming no change in IR. So we can't get full DOS when SBKJC is used. Is there any workaround to that Sir? because I wish to use SBKJC for sure. Could you tell what will happen to the TDDFT spectra? Does it change or remains same like IR? Also dipole moment?

Kind Regards,  

On Wed Jul 9 '14 6:51am, Alex Granovsky wrote
>Dear Siddheshwar,

>There should not be any change in the IR spectra.

>As to DOS, as far as I understand you'll get the DOS of
>valence electrons as core electrons are removed. I do not
>know anything on GAUSSUM so I'd suggest to ask GAUSSUM
>developers directly on any compatibility issues.

>Kind regards,


>On Mon Jul 7 '14 12:11pm, Siddheshwar Chopra wrote

>>No Sir there is no problem with the o/p file. I just wish to know DOES GAUSSSUM PLOT THE ACTUAL SPECTRA by default, when SBKJC is used? This doubt is due to the fact that core electrons are removed and as Alex sir explained earlier, the actual HOMO,LUMO are different. Is there any change in the DOS or IR spectra (opened in GAUSSSUM) when SBKJC is used?


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