CCL:G: Polarizability derivatives calculations with DFTB method in Gaussian



 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