[molpro-user] second derivative in mcscf

[H. -J. Werner]

This should be fixed with patch 2006.1.mcscf_hessian.sh.gz
Sorry for the trouble.
Joachim Werner
On Mi, 23 Aug 2006, Oded Godsi wrote:

>Dear Peter,
>thanks for your reply,
>i've tried to run this test job,however the calculated second  
>derivatives  are not analytic but are calculated  by finite difference.
>
>in the freq calculation it says,
>
> Numerically approximating hessian using central gradient differences
>Task   1   Incrementing variable OX1   by   0.010 BOH (Skipping  
>negative increment due to symmetry).
>Task   2   Incrementing variable OY1   by   0.010 BOH (Skipping  
>negative increment due to symmetry).
>Task   3   Incrementing variable OZ1   by   0.010 BOH
>Task   4   Incrementing variable OZ1   by  -0.010 BOH
>Task   5   Incrementing variable H1X2  by   0.010 BOH (Skipping  
>negative increment due to symmetry).
>Task   6   Incrementing variable H1Y2  by   0.010 BOH
>Task   7   Incrementing variable H1Y2  by  -0.010 BOH
>Task   8   Incrementing variable H1Z2  by   0.010 BOH
>Task   9   Incrementing variable H1Z2  by  -0.010 BOH
>
>cheers,
>oded
>
>Oded Godsi  godsi at rsc.anu.edu.au
>Research School of Chemistry, Room E101
>The Australian National University
>Canberra, ACT 0200, Australia
>
>Phone (61 2) 6125 8307
>Fax (61 2) 6125  5995
>
>
>
>

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de