Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Clarification required in plotting DOS and IR spectra when SBKJC is used..
Siddheshwar Chopra
sidhusai@gmail.com
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.htmBut 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 ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Fri Jul 4 '14 11:05am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 881 times