[molpro-user] left-hand EOM-CCSD unconverged

[Tatiana Korona]

Dear Shaohong,

It seems indeed to be a difficult case for linear-equations' solvers. I need 
more time to investigate this.

Best wishes,

Tatiana

On Wed, 23 Sep 2015, Shaohong Louis Li wrote:

> Dear Tatiana,
>
> Thank you for your reply. I tried your suggestion with and without
> startt1=32, but neither worked. The residuum still kept increasing.
>
> Best,
> Shaohong
>
> On Wed, Sep 23, 2015 at 6:13 AM, Tatiana Korona <tania at tiger.chem.uw.edu.pl>
> wrote:
>
>> Dear Shaohong,
>>
>> It seems that the LIIS procedure worsens the convergence instead of
>> improving it in this case, so please try
>>
>> local,liis=0
>>
>> command somewhere at the beginning of the input.
>>
>> Best wishes,
>>
>> Tatiana
>>
>>
>> On Tue, 22 Sep 2015, Shaohong Louis Li wrote:
>>
>> Dear Molpro users,
>>>
>>> I encountered a convergence problem in the left-hand EOM-CCSD program
>>> (Molpro 2012.1). The system is Ni(CO)4. The output is as follows. I found
>>> a
>>> similar problem in the archive of this mailing list where Dr. Korona
>>> suggested using startt1=32 option in eom; I tried that but it did not
>>> work.
>>> The input is attached. Any help will be appreciated.
>>>
>>> Best,
>>> Shaohong
>>>
>>> ...
>>> Start left-hand EOM-CCSD program.    Author: T. Korona (2001)
>>>
>>> Record  5555.2 for saving EOM-CCSD vectors of length  26517513 reserved
>>>
>>>
>>> Record  4500.8 for saving EOM-CCSD vectors of length  26517513 reserved
>>>
>>>
>>> First produce intermediates, this can take some time ...
>>>
>>>
>>> Solve a set of linear equations for Lambda
>>> <Lambda|[e-T H eT,exc.] = -<0|[e-T H eT,exc.]
>>>
>>> Iteration   Residuum      time/iteration   time/total
>>>
>>>    1       0.86E+00            8.7            8.7
>>>    2       0.82E+00            9.3           17.9
>>>    3       0.12E+01            9.3           27.3 liis
>>>    4       0.19E+01            9.3           36.6 liis
>>>    5       0.29E+01            9.3           45.8 liis
>>> ...
>>>   50       0.17E+10            9.3          462.4 liis
>>>
>>> Convergence not achieved in  50 iterations, norm of residuum
>>> 0.1704047254E+10
>>>
>>>
>> 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
>>
>>
>
>
> -- 
> Shaohong Louis Li  黎绍鸿
>
> PhD Candidate
> Truhlar Research Group
> 232 Smith Hall
> Department of Chemistry, University of Minnesota
> 207 Pleasant Street SE, Minneapolis, MN 55455
>

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