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

Pavlo Solntsev
pavlo.solntsev@gmail.com

On Mon Jul 7 '14 12:11pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Pavlo,
>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?

Change between what? Did you run two tests: with and without SBKJS?

Again, if you rise a question about program "X" and output file is ok. You should probably contact the support service/forum for program "X".

Hessian is a matrix with dimension NxN, where N is a number of unique atoms in the molecule. Its components are sensitive to the basis set as any other parameter.

Pavlo.



>I hope I made my question clear :)

>Regards,

>On Sun Jul 6 '14 5:53am, Pavlo Solntsev wrote
>---------------------------------------------
>>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?
>>Sincerely,
>>Pavlo.
>>
>>
>>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:
>>>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3ca0c67789L2-8917-591+00.htm

>>>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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