[molpro-user] Analytical hessian in qsdpath?

[Michael Nix]

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
LS7 4QH

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

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