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Patrick SK Pang
pangsiukwong@gmail.com

What is the default solver for the analytic Hessian calculation?
How could I change the convergence criteria? Does the change in the convergence criteria affect the results significantly? I have many results calculated by the default solver. However, my computer has not sufficient memory so I use the DIIS solver to calculate several large molecules.

Thanks!

Regards,

Patrick

On Mon Sep 17 '12 9:31pm, Alex Granovsky wrote
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>Hi,

>>1. I have added $CPHF SOLVER=DIIS $END in the input file. The analytic Hessian calculation is still proceeding when MAXIMUM RESPONSE ERROR is down to E-6. However, without SOLVER=DIIS, the calculation can normally terminate and complete at MAXIMUM RESPONSE ERROR down to E-6. Why?

>Because different solvers use different convergence criteria.

>>2. How can I restart the analytic Hessian calculation?

>Sorry, it's impossible.

>Regards,
>Alex Granovsky