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

[Evgeniy Gromov]

Dear Tatiana,

Thanks for your response. I am interested in local EOM-CCSD/CC2/ADC2
calculations and just wanted to try it up (in particular EOM-CCSD).
So I chose water for that (testing) purpose. Here is my input:

***,Test
memory,100,m
gdirect
a=0.52917706
gprint,basis
symmetry,nosym
geometry={
o;
h1,o,r;
h2,o,r,h1,alpha
}
r=0.96 ang
alpha=104.0
!
basis=cc-pVDZ
hf
orbprint,20
!
lccsd;
!core
maxit,100
eom,-2.1;
eompar,eomlocal=1
maxiter=100
---

I ran it in parallel on 8 processors. The CCSD step went
fine, but EOM-CCSD crashed before any iteration with that
error. Here is the last few lines of the output:

...

   Number of double EOM amplitudes:     5760 (  0.04 MB)
   Alpha(ij,kl) for new strong CCSD pairs (ij),(kl)

   Number of operators y(ijk):     64 (  0.01 MB)
  Recalculate LCCSD external matrices
  ? Error
  ? wrong value of yijk=1
  ? The problem occurs in ycalc_loc4



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
>> _______________________________________
>>
>>
>>
>> _______________________________________________
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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)
> 


-- 
_______________________________________
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
_______________________________________