Ceilidh ... Re^3: Hessian at MCSSCF level of theory.

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Re^3: Hessian at MCSSCF level of theory.

I don't want start a new post. I steel talk about MCSCF+hessian.
I did geometry optimization and hessian computation (hssend=.t.). I found i have one image frequency. I checked literature and indeed, such system at HF/DFT/MP2 also produces TS. Then i decided run IRC to understand nature of my transition state. I created new file and changed only runtyp=irc but also added $irc pace=gs2 npoint=3 nextpt=3 saddle=.t. $end . I tool optimized MCSCF orbitals from previous run (last $VEC block) and $HESS block. Also, i used coordinates for equilibrium geometry. But my MCSCF wavefunction has not been converged at even first iteration. It was really very strange, because and MO orbitals and geometry were taken from successfully optimized file. I also tried reoder initial orbitals but that doesn't work for me.

Any advices?
Pavel.

Fri Jun 10 '11 7:09am

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