[molpro-user] small basis library glitch+fix
Gershom (Jan) Martin
gershom at weizmann.ac.il
Wed Jun 29 08:59:40 BST 2011
In library file $MOLPRODIR/lib/aug_cc_pcv6z.libmol at line 423 is a glitch that breaks aug-cc-pCV6Z calculations for phosphorus. This persisted through release 23 (in which other glitches in the basis set library were fixed).
Fix: just join the line (#423 in an unmodified copy) to the next one to read
P d aug-cc-pCV6Z : 11 11 1.01 2.02 3.03 4.04 5.05 6.06 7.07 8.08 9.09 10.10 11.11
Best
Jan Martin
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