Re: Normalization of the molecular orbital coefficients involving symmetry in the calculation


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Posted by José Cortés on January 02, 2014 at 08:36:08:

In Reply to: Normalization of the molecular orbital coefficients involving symmetry in the calculation posted by José Jara on December 26, 2013 at 20:34:36:

THE PROBLEM IS SOLVED:
Coefficients between these files differ by a factor.
The factor depends only on the number of atoms of the same type related by symmetry

Normalization factor = 1/SQRT(number of atoms of the same type related by symmetry)




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if B is 1s22s22p1, what is Li?

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