TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: mradon on August 01, 2013, 11:57:47 AM
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Dear All,
I have noticed that in versions 6.3 and 6.4 (maybe in other old ones too, but not in the most recent 6.5, neither in outdated 5.9) there is a bug in the basis set library for Mn. This is caused by an unnecessary (doubled) asterisk at line 474 of $TURBODIR/basen/mn. Consequently, these 3 f functions are not added by define, which results in a ridiculous contraction range, e.g., [11s6p5d1f2g] for def2-QZVPP. This problem affects all bases that use "mn P(3f)" polarization functions.
Hope that this may be useful for those who still use the older versions.
Take care,
Mariusz