DIPOLE for IR

sst168 sunshou... at yahoo.com.cn
Tue Aug 24 09:43:39 CEST 2010


Dear all
I calculated TOTAL_DIPOLE and MOMENTS at the same time (MD).
and LOCALIZATION with OPERATOR  BERRY was used.

Calculating IR with these two diferent types of dipoles by fourier
(modified inputfile format by myself)  in CPMD.  I got two diferent
shapes of IR spectrum. The spectrum with TOTAL_DIPOLE seems
good.

Could anyone tell me the difference between TOTAL_DIPOLE,
MOMENTS, and MOLECULAR_DIPOLES? and which one is
suitable?

Regards,



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