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

[Shaohong Louis Li]

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
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