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This is an issue that was brought up here. However, the major issues in that thread were dealt with. It seemed more appropriate to have this be its own feature.
Basically, it would be great to have a method or option in calculate that reads Jaguar eigenvalues directly.
Currently, -jeigz reads the eigenvectors and Hessian, not the eigenvalues directly.
Below is what PO suggested.
... pick the frequency, convert it to a.u. (factor in my HessMan.py program), square it, and put back the sign, should now be the eigenvalue of the mass-weighted Hessian.
The text was updated successfully, but these errors were encountered:
This is an issue that was brought up here. However, the major issues in that thread were dealt with. It seemed more appropriate to have this be its own feature.
Basically, it would be great to have a method or option in
calculate
that reads Jaguar eigenvalues directly.Currently,
-jeigz
reads the eigenvectors and Hessian, not the eigenvalues directly.Below is what PO suggested.
The text was updated successfully, but these errors were encountered: