Re: Frequencies using numerical gradients

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Posted by Ignacio Fernández Galván on April 01, 2015 at 11:27:04:

In Reply to: Frequencies using numerical gradients posted by Shachar Klaiman on February 01, 2015 at 16:03:35:

: Is there a way to instruct the program to calculate all frequencies?

Yes, perform the calculation without symmetry.

Numerical frequencies/gradients means the geometry has to be distorted. If you want to compute symmetry-breaking modes, you have to break the symmetry by distorting the geometry. Once the symmetry is broken it makes no sense to have symmetry in the wavefunction calculation either.

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if B is 1s22s22p1, what is Li?



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