Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


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

Pavlo Solntsev
pavlo.solntsev@gmail.com

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.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,

[ Previous ] [ Next ] [ Index ]           Sun Jul 6 '14 5:53am
[ Reply ] [ Edit ] [ Delete ]           This message read 545 times