[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 now been fixed with patch 2009.1.fixes20.

Best wishes,
Manhui

Manhui Wang wrote:
> 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