CCL:G: Polarizability derivatives calculations with DFTB method in
- From: "Zhitao Shen" <shenzt],[iccas.ac.cn>
- Subject: CCL:G: Polarizability derivatives calculations with DFTB
method in Gaussian
- Date: Tue, 31 May 2016 00:39:05 -0400
Sent to CCL by: "Zhitao Shen" [shenzt(a)iccas.ac.cn]
I'm using DFTB method implemented in Gaussian 09 to simulate IR and Raman
spectra. The IR calculations (optimization and frequency calculations) is OK!
However, in the Raman calculations the molecular polarizability derivatives are
not printed or calculated, which is related to the Raman activities. Would you
please give me some suggestions? Thank you so much!
The route section in Gaussian input:
# dftb polar=(Raman,Numerical) int=ultrafine scf=(maxcycle=2000) iop(7/33=3)
Department of Applied Chemistry,
National Chiao-Tung University,
Hsinchu 30010, Taiwan