[molpro-user] Maximum supported angular momentum in Molpro 2002.6
Lorenzo Lodi
l.lodi at ucl.ac.uk
Tue Jul 25 10:28:20 BST 2006
Hello,
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
the manual.
Lorenzo Lodi
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