Excessive mixing of frozen core and valence orbitals.

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Revision as of 13:43, 12 March 2014 by 157.193.240.1 (talk) (Created page with "This typically means you are using a custom effective core potential and you forgot to use genECP or gen pseudo = read as basis set specification. If you just use Gen it still...")
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This typically means you are using a custom effective core potential and you forgot to use genECP or gen pseudo = read as basis set specification. If you just use Gen it still runs, I'm unsure whether it uses a default ECP or just tries to make do with the specified basis set, either way it ends bad.