Hi all,<br><br>I'm trying to run a single point calculation of a triplet organometallic complex. Under my DFT section I use the following keywords:<br><br>        &DFT<br>                BASIS_SET_FILE_NAME BASIS_MOLOPT<br>                POTENTIAL_FILE_NAME GTH_POTENTIALS<br>                UKS TRUE<br>                MULTIPLICITY 3<br><div>                ....</div><div>                ....</div><div>        &END</div><div><br></div><div>Although I have set EPS_DEFAULT to 1E-7, the change in energy during my SCF cycle goes down to about 1E-14 but the calculation continues regardless. If I change my multiplicity to 1, then the calculation has no problems (except that now I have a singlet). Normaly I would just take the energy from the last SCF cycle, but I plan on performing geometry optimizations in the future and would like to have CP2K to move onto the next step once the iteration has reached convergence.</div><div><br></div><div>I have attatched my input and output, I'm using ver 7.1.</div><div><br></div><div><br></div><div>On another note, I came across this in the manual:</div><div><br></div><div><a href="https://manual.cp2k.org/cp2k-7_1-branch/index.html#CP2K_INPUT/FORCE_EVAL/MIXED/COUPLING.html">Section COUPLING</a><br></div><div><ul><li><em>Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2</em></li></ul><ul><li>Section path: <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/MIXED.html">MIXED</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/MIXED/COUPLING.html">COUPLING</a></li></ul><div>Is there a reference for the above equation? Is H12 defined anywhere?</div></div><div><br></div><div>Thanks!</div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5c17a847-c688-4f98-b4a0-a2a554b03488n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5c17a847-c688-4f98-b4a0-a2a554b03488n%40googlegroups.com</a>.<br />