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Updated capabilities of analytical hessian.

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Bert de Jong 2003-02-20 01:33:07 +00:00
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doc/user/hess.tex
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% $Id: hess.tex,v 1.1 2002-02-13 18:17:11 windus Exp $
% $Id: hess.tex,v 1.2 2003-02-20 01:33:07 bert Exp $
\label{sec:hess}
This section relates to the computation of analytic hessians which
are available for open and closed shell SCF and for closed shell
are available for open and closed shell SCF, except ROHF and for closed shell
DFT. Analytic hessians are not currently available for SCF or DFT
calculations with ECPs or for charge fitting with DFT. The current
calculations relativistic all-electron methodologies or for charge fitting with DFT. The current
algorithm is fully in-core and does not use symmetry. This will be
changed in the next release.