How to obtain derivatives of electric dipole moments and polarizabilities?
Zhitao Shen
zhitao... at gmail.com
Mon May 16 11:54:23 UTC 2016
Dear All,
CP2K offers static methods to calculate IR and Raman spectra, i.e., taking
advantaging of the linear response method. In the "VIBRATIONAL_ANALYSIS"
calculations, the IR intensities can be printed. So the dipole moment
derivatives must also have been calculated, but how to print them?
In addition, how to obtain the derivatives of polarizabilities in a
"DO_RAMAN" calculation.
Thank you very much!
Best regards,
Zhitao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160516/da2634cb/attachment.htm>
More information about the CP2K-user
mailing list