[molpro-user] huge gradient norm error
Lukáš Félix Pašteka
felix at chello.sk
Sat May 31 10:34:09 BST 2008
im trying to optimize geometry trough simple HF-SCF, but for some starting geometries (all of which are close except one bond length) it fails with error complaining about large gradient norm:
Norm of gradient contribution is huge!
Probably due to wrong coordinates.
ERROR IN QEXIT: ACTIVE=^T CALLED WITH
GA ERROR fehler on processor 0
Does anybody know, what exactly does this mean and what could be wrong?
Thanks in advance
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