From owner-chemistry@ccl.net Tue May 31 05:18:00 2016
From: "Zhitao Shen shenzt]|[iccas.ac.cn" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: Polarizability derivatives calculations with DFTB method in Gaussian
Message-Id: <-52226-160531003906-15922-995VNH2IwKtpkFCtZ9G9Zw-x-server.ccl.net>
X-Original-From: "Zhitao  Shen" <shenzt],[iccas.ac.cn>
Date: Tue, 31 May 2016 00:39:05 -0400


Sent to CCL by: "Zhitao  Shen" [shenzt(a)iccas.ac.cn]
Dear All,

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)

Zhitao Shen
Department of Applied Chemistry,
National Chiao-Tung University,
Hsinchu 30010, Taiwan
Email: shenzt---iccas.ac.cn