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

Pavlo Solntsev

Is there any problem with output file? Are you familiar with GaussSum? It works via cclib. May be a bag in it. Did you checked?

What do you need to plot IR?

On Fri Jul 4 '14 11:05am, Siddheshwar Chopra wrote
>Dear Users,
>I need to know when SKJC ECPs are used, how should we go about plotting DOS and IR Spectra? Alex Sir has nicely explained the change in HOMO-LUMO gap calculation when SBKJC is used:

>But when I open such o/p file in Gausssum, I find it showing the DOS using uncorrected orbital energies. Also will there be any effect on the IR spectra? If yes, please tell how should we plot DOS and IR/RAMAN when SBKJC is used?

>Kind Regards,

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