Dear Gregory Shamov,

You wrote:

> How important are the "scaled ZORA energy correction"'s which are
> printed after Total Bonding Energy in the scalar or spinorbit ZORA
> calculations? What energy values are to be used to compare the
> different geometries for such a calculations -- just TBE's or (TBE +
> "scaled ZORA energy correction") ?

The scaled ZORA energy corrections should not be used in geometry
optimizations!
These should only be used in calculations comparing different energies
of the same
molecule with the same geometry, but different number of electrons.
This scaled ZORA energy correction can then be important for deep core
excitation energies.

Best regards
Erik van Lenthe
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Dr. Erik van Lenthe, Scientific Computing & Modelling NV
Vrije Universiteit, Theoretische Chemie, De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
Phone: +31 20 44 47625 FAX: +31 20 44 47629
e-mail: vanlenthe@scm.com WWW: http://www.scm.com
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Received on 2004-03-23 09:41:15