[molpro-user] Maximum supported angular momentum in Molpro 2002.6
knowlespj at Cardiff.ac.uk
Tue Jul 25 13:27:53 BST 2006
Yes, you are exactly correct. l=6 is the hard-coded maximum, and please accept
our apologies that the error message is not very helpful.
>>> Lorenzo Lodi <l.lodi at ucl.ac.uk> 07/25/06 10:28 AM >>>
I am doing some test calculation on water with Molpro 2002.6; I am
testing some large basis set, like the aug- pV7Z availbale on the EMSL
basis set library. In this basis set there are two "k" basis function on
oxygen; however, if I include them, molpro stops at the very beginning
and I get the following criptic error:
FORTRAN STOP ILLEGAL A.B
I reckon this is because "k" (or higher) functions are not supported by
the version of molpro I am using.
Can anybody confirm this? I could't find this piece of information in
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