<div dir="ltr"><div>Hi</div><div><br></div>Please try "TYPE 2PNT" instead.<div><br></div><div>SL</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 19 December 2016 at 17:50, David T <span dir="ltr"><<a href="mailto:amazing...@gmail.com" target="_blank">amazing...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All<br><br>I am having quite a lot of problems trying to calculate transition state.<br>After having searched and read here in the groups I managed to arrive to the attached input in which I use this setting:<br><br>  &GEO_OPT<br>     MAX_DR     3.000E-003<br>     MAX_FORCE  4.50E-004<br>     MAX_ITER   200<br>     OPTIMIZER  CG<br>     RMS_DR     1.50E-003<br>     RMS_FORCE  3.00E-004<br>     STEP_START_VAL 0<br>     TYPE TRANSITION_STATE<br>     &TRANSITION_STATE<br>       &DIMER<br>          &ROT_OPT<br>             OPTIMIZER CG<br>             &CG<br>               &LINE_SEARCH<br>                  TYPE NONE<br>             &END LINE_SEARCH<br>          &END CG<br>          &END ROT_OPT<br>        &END DIMER<br>    &END TRANSITION_STATE  <br>  &END GEO_OPT<br><br>Despite having set LINEAR SEARCH to NONE cp2k still complains saying that:<br><br>  Line Search type not yet implemented in CG for TS search.<br><br>so I am lost and I don't know how to proceed and I am quite desperate :-(<br><br>anyone have a suggestion or can help?<br><br>Cheers<br>Davide<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">

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