[molpro-user] Analytical hessian in qsdpath?

Michael Nix M.G.Nix at leeds.ac.uk
Thu Sep 20 09:59:57 BST 2012

Dear all,

I am currently performing IRC scans using the QSDPATH method with a CASSCF wavefunction.  The normal method as shown in the examples uses a numerical hessian recalculated every 5 updates (numhess=5), but with my system that is *rather* slow.  I would like to use analytical hessians as in {multi;cpmcscf,hess}, but after 5 steps the subsequent OPTG for the QSDPATH ignores this hessian and creates a new numerical one.  How can i force OPTG to recalculate the hessian every 5 steps, analytically?

Thanks in advance,

Mike Nix

Dr. Mike Nix
Lecturer in Physical Chemistry
University of Leeds

+44(0)113 343 5960
m.g.nix at leeds.ac.uk

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