[molpro-user] Bug report: optg for UMP2 in Molpro 2009.1 is broken, the same job works in 2006.1
Konstantin Tokarev
annulen at yandex.ru
Mon Mar 22 09:46:34 GMT 2010
This job fails in Molpro 2009.1 patchlevel 20:
memory, 35, m
wf,spin=2
symmetry,xy,z
geometry
se1
se2, se1, rsese
end
rsese = 2.1 ang
basis = cc-pVTZ-PP
uhf, direct
ump2
optg,grad=1e-5
uhf and ump2 finish successfully, but when calculating numerical gradient it fails (after UHF in first point) with message
?ORBITAL RECORD 2110.1 NOT FOUND
The same job runs fine in Molpro 2006.1 patchlevel 160:
memory, 35, m
wf,spin=2
geometry
xy,z
se1
se2, se1, rsese
end
rsese = 2.1 ang
basis = cc-pVTZ-PP
uhf, direct
ump2
optg,grad=1e-5
--
Regards,
Konstantin
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