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Re: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS

Alex Granovsky


>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.

Alex Granovsky

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