[molpro-user] Error in geometry optimization with dummy centers using DF-HF

Meitei, Oinam oinam.meitei at fau.de
Tue Nov 22 11:59:10 CET 2016


Dear All,

Molpro returns an error message when i try geometry optimization in presence of dummy atoms using DF-HF,

?ERROR IN WRITE_DUMP: ZNCEN INCORRECT:

Any comments/suggestions/advice would be highly appreciated.

Best regards,
Oinam
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