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Re^3: Clarification required in plotting DOS and IR spectra when SBKJC is used..

Alex Granovsky
gran@classic.chem.msu.su


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,
Alex

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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