[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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