[molpro-user] Bug report: optg for UMP2 in Molpro 2009.1 is broken, the same job works in 2006.1

[Manhui Wang]

Dear Konstantin,

This problem has been verified and put into our bugzilla list (bug
2573).

Best wishes,
Manhui

Konstantin Tokarev wrote:
> 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
> 

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637