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Re: MP2 CPHF convergence problem and fix

Valentin Monev
vmonev@orgchm.bas.bg


>Solution, as provided by Alex G: add thrdii=10 to the $mp2 group (current default thrdii=0.05).

Initially, this helped, but after about six optimization steps, CPHF again failed (to initiate DIIS and thus failed) to converge in the default 100 iterations. ICUT and NCONV and INTTYP did not help. I set thrdii=12, and it seems problem is resolved.


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