CCL:G: PC-Gamess DFT Setting?
- From: "Yangsoo Kim" <vsmember+/-gmail.com>
- Subject: CCL:G: PC-Gamess DFT Setting?
- Date: Tue, 29 Jan 2008 12:04:18 +0900
Dear CCL members,
I am fairly new for Gamess. Currently, I am using the PC-Gamess 7.1.5
(Patched).
I want to calculate DFT energy, frequency and raman intensity by using
PC-Gamess.
I used the g03 keywords (#B3LYP/6-31G(d) opt freq=raman) for the above
calculations.
Can you recommend $DFT keyword settings of PC-Gamess corresponding to g03
default options (convergence criteria, opt. stepsize, etc...)?
And I have another question...
Please give me the example for runtyp=raman calculation.
Sincerely,
Yangsoo Kim