Localization-Total_Dipole versus MOMENTS

jadefox337 jadef... at gmail.com
Sat Feb 26 22:19:56 UTC 2011


Hi,
Can anyone help me understand if I should expect to obtain the same IR
vibrational spectrum if I run DFT MD using LOCALIZATION->TOTAL_DIPOLE
(with COAC) versus MOMENTS (with COAC).

If not, what is the difference ?

Thanks,

Madeleine


More information about the CP2K-user mailing list