Total dipole via LOCALIZATION - bug?

vi... at fh.huji.ac.il vi... at fh.huji.ac.il
Sat Jan 31 17:37:11 CET 2009


Hello,
I am running
       &LOCALIZATION
          &TOTAL_DIPOLE
            &EACH 1
                &END
          &END TOTAL_DIPOLE
       &END LOCALIZATION
with the objective to calculate system dipole derivative as a function  
of time (I need the IR spectrum). The system is periodic (one unit  
cell of clathrate hydrate, which includes water, H2S and ethylene  
oxide), DZVP-BLYP with Grimme van der Waals correction.

So here is a problem - now and then the dipole derivative jumps to  
some preposterously huge value (positive or negative). These are  
isolated points. To me it seems as if Berry phase formula which is  
supposed to correct for periodicity does not work, although it is  
supposed to be a default. Any advice? Thanks, Victoria Buch

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