[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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