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

Patrick SK Pang
pangsiukwong@gmail.com


Dear all,

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?

2. How can I restart the analytic Hessian calculation?

Thanks!

Patrick


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