Posted by Roland Lindh on March 23, 2007 at 10:27:50:
In Reply to: Hessian calculation posted by Jellby on March 12, 2007 at 18:27:44:
Hi,
there is a small misunderstanding here I see. The Hessian has two contributions. The first one is computed by Mckinley, the tracing of zeroth other densities with 2nd order derivatives. The second part is due to the wavefunction response to the perturbation. It is the MCLR code which computes this (in your input you have disabled the automatic execution of the MCLR module and you have not added an explicit request for it to be computed!!!). Hence, the MCLR module adds to the Hessians which are first order densities traced with first order integral derivatives.
Tske care,
-roland