[molpro-user] small basis library glitch+fix

Kirk Peterson kipeters at wsu.edu
Wed Jun 29 18:01:25 BST 2011


sorry about this, I'll get this fixed pronto.  On a more serious note, we just found last week that when the cc-pCV6Z or aug-cc-pCV6Z basis sets are invoked as default basis sets from the library (e.g., basis=cv6z), the highest angular momentum functions were not included.  We are waiting for this fix to be backported to 2010.1.  Everyone should carefully check their outputs to make sure the expected basis functions were included in any calculations that used the CV6Z basis sets.  I believe this bug was introduced (by me) in Feb. 2010.



On Jun 29, 2011, at 12:59 AM, Gershom (Jan) Martin wrote:

> 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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