[molpro-user] second derivative in mcscf

[Oded Godsi]

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




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