[molpro-user] Local eom-ccsd crashes with the error: Y in K inconsistency in domain detected

[Daniel Kats]

Dear Evgeniy

you can do local calculations with diffuse basis sets. You should set  
"cpldel=1" on the "local" card, so that the locality remains the same as  
for non-diffuse basis sets.

We have compared the locality of doubles eigenvectors in VDZ and aVDZ  
LCC2-calculations for excited states in JCP 131 (2009) 124117 (FIG. 2).  
The local approximation for diffuse basis sets is still efficient (in  
fact, it is not less efficient than for non-diffuse basis sets).

Best wishes
Daniel

> Just an additional, related question:
> Can one use local EOM-CCSD/CC2/ADC2 with diffuse basis sets
> (for instance aug-cc-pVXZ, X=D,T,etc). How efficient is the
> local approximation in this case. If you have references to
> some work I will very appreciate them.
>
> Best wishes (and nice Easter),
> Evgeniy
>
>
>
>
>
> Tatiana Korona wrote:
>> Dear Evgeniy,
>>
>> I can do nothing without seeing your local-eom input.
>>
>> Best wishes,
>>
>> Tatiana
>>
>> On Mon, 11 Apr 2011, Evgeniy Gromov wrote:
>>
>>> Hallo,
>>>
>>> I have faced a problem when trying to do a local eom-ccsd
>>> calculation. It crashed with the error:
>>>
>>> Y in K inconsistency in domain detected:   1 28  0 and pao= 46
>>>
>>> What does this error mean?
>>> How to get rid of it?
>>> Thanks!
>>>
>>> Best regards,
>>> Evgeniy
>>>
>>> --
>>> _______________________________________
>>> Dr. Evgeniy Gromov
>>> Theoretische Chemie
>>> Physikalisch-Chemisches Institut
>>> Im Neuenheimer Feld 229
>>> D-69120 Heidelberg
>>> Germany
>>>
>>> Telefon: +49/(0)6221/545263
>>> Fax: +49/(0)6221/545221
>>> E-mail: evgeniy at pci.uni-heidelberg.de
>>> _______________________________________
>>>
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
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>>>
>>
>> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
>> Quantum Chemistry Laboratory
>> University of Warsaw
>> Pasteura 1, PL-02-093 Warsaw, POLAND
>>
>>
>> `The man who makes no mistakes does not usually make anything.'
>>                                        Edward John Phelps (1822-1900)
>>
>
>


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