[molpro-user] left-hand EOM-CCSD unconverged
tania at tiger.chem.uw.edu.pl
Wed Sep 23 12:13:41 BST 2015
It seems that the LIIS procedure worsens the convergence instead of improving it
in this case, so please try
command somewhere at the beginning of the input.
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.
> 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
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
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