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GU: Choosing simetry group
Dear friends,
I was studing group theory and I learned that I can improve my calculations
using the simetry of the molecula. I have a poliacetilene with a soliton and
as we know it have simetry of reflection. So, I can use the group C2v, right?
I tried to change the simetry in the input that I already runned using C1 simetry group but I got this answer:
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
**** ERROR READING VARIABLE X0 CHECK COLUMN 2
c 6 0.000000 0.000000 0.000000
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....
8
what is wrong?
Thanks in Advance
Demetrio FIlho
dasf@df.ufpe.br