[molpro-user] Safe upper limit fot THRVAR

M Addicoat madd.cluster at gmail.com
Thu Feb 2 03:35:01 GMT 2006


Hi,

I've been undertaking MRCI on some metal cluster systems. I'm getting
energy convergence easily enough but VAR(S) and VAR(P) are only
converging to 0.40D-06  0.11D-07 respectively. Allowing an extra 10
iterations about halves these values.

How far can I raise the thrvar and still trust the results?

Regards,
M Addicoat




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