<div dir="ltr">Dear Molpro users, <div><br></div><div>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 <span style="color:rgb(0,0,0);white-space:pre-wrap">startt1=32 option in eom; I tried that but it did not work. The input is attached. Any help will be appreciated. </span></div><div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br></span></div><div><font color="#000000"><span style="white-space:pre-wrap">Best, </span></font></div><div><font color="#000000"><span style="white-space:pre-wrap">Shaohong</span></font></div><div><br></div><div>...</div><div><div> Start left-hand EOM-CCSD program.   Author: T. Korona (2001)</div><div><br></div><div> Record  5555.2 for saving EOM-CCSD vectors of length  26517513 reserved</div><div><br></div><div><br></div><div> Record  4500.8 for saving EOM-CCSD vectors of length  26517513 reserved</div><div><br></div><div><br></div><div> First produce intermediates, this can take some time ...</div><div><br></div><div><br></div><div> Solve a set of linear equations for Lambda</div><div> <Lambda|[e-T H eT,exc.] = -<0|[e-T H eT,exc.]</div><div><br></div><div> Iteration  Residuum    time/iteration  time/total</div><div><br></div><div>  1    0.86E+00       8.7       8.7</div><div>  2    0.82E+00       9.3      17.9</div><div>  3    0.12E+01       9.3      27.3 liis</div><div>  4    0.19E+01       9.3      36.6 liis</div><div>  5    0.29E+01       9.3      45.8 liis</div><div>...</div><div><div>  50    0.17E+10       9.3      462.4 liis</div><div><br></div><div> Convergence not achieved in  50 iterations, norm of residuum   0.1704047254E+10</div></div><div><br></div><div><br></div>
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