Hi,
AT present we do not have intensities for correlated methods. These would require the calculation of dipole derivatives. While we have the capability to calculate those, we have not coupled those with the vibrational capability.
Bert
Quote:Davide Nov 10th 8:34 pmDear all,
I would like to perform a standard IR vibrational analysis at CCSD level (using CCSD module and/or TCE
module of NWChem 6.0) for some selected molecules. From my preliminary test, I observed that while the
IR frequencies are correctly reported in the output file, the corresponding intensities are missing
(at CCSD level as well as at MBPTn level; on the other hand they are calculated-printed at DFT/HF level).
Is there any keyword which has to be invoked in order to obtain (at CCSD level) not only the IR frequencies but also the IR intensities?
Thank you very much in advance for your kind reply.
Best regards,
Davide |