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

Shaohong Louis Li lixx2474 at umn.edu
Tue Sep 22 23:38:01 BST 2015

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.


 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
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