<div dir="ltr">Hi Brian,<div><br></div><div>I am glad to hear that switching to OT resolved your issue. The definitions for the terms you asked about are the following</div><div><br></div><div><ul><li>Charge transfer energy (J-I): This is the (vertical) energy difference between the two CDFT states. You can compute the solvent reorganization energy and the reaction (free) energy terms from this quantity, which both appear in Marcus theory. In practice, you would need to sample this quantity over a CDFT MD simulation, see e.g. the first CP2K CDFT implementation paper. </li><li>Diabatic electronic coupling: This is the effective coupling between the CDFT states after orthogonalization, i.e., the term you would use for H_ab in Marcus' rate equation for ET (see e.g. the CP2K CDFT tutorial for the actual equation).</li><li>Overlap between states: This is the value of the overlap integral between CDFT states, which are represented by Kohn-Sham Slater determinants (not true wavefunctions). This quantity is needed to compute the electronic coupling, see the CP2K CDFT tutorial for the relevant equations. This quantity measures how similar (value close to 1) or dissimilar (close to 0) the involved CDFT states are.</li></ul><div><br></div>BR,</div><div>Nico <br><br>tiistai 6. marraskuuta 2018 0.03.04 UTC+2 Brian Day kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Nico,<div><br></div><div>I'm pleased to report that after switching to OT, the only warning that remains is *** WARNING in pw/pw_pool_types.F:470 :: hit max_cache ***.</div><div><br></div><div>If you wouldn't mind answering one last question regarding the output, that would be appreciated. Specifically, what are the differences between "Overlap between states I and J", "Charge transfer energy (J-I)", and "Diabatic electronic coupling" as listed below. I'm am running these calculations to calculate electron transfer rates using Marcus Theory, so presumably I should use the electronic coupling value, but wanted to check. </div><div></div><div><br></div><div>
<p><span><span> </span>------------------------- CDFT coupling information --------------------------</span></p>
<p><span><span> </span>Information at step (fs): <span> </span>0.00</span></p>
<p><span></span><br></p>
<p><span><span> </span>##############################<wbr>##############</span></p>
<p><span><span> </span>###### CDFT states I =<span> </span>1 and J = <span> </span>2 ######</span></p>
<p><span><span> </span>##############################<wbr>##############</span></p>
<p><span><span> </span>Atomic group:<span> </span>1</span></p>
<p><span><span> </span>Strength of constraint I:<span> </span>-0.254713549611</span></p>
<p><span><span> </span>Strength of constraint J:<span> </span>-0.256763104414</span></p>
<p><span><span> </span>Final value of constraint I:<span> </span>119.000059959930</span></p>
<p><span><span> </span>Final value of constraint J:<span> </span>119.000008498861</span></p>
<p><span></span><br></p>
<p><span><span> </span>Overlap between states I and J: <span> </span>0.069002784505</span></p>
<p><span><span> </span>Charge transfer energy (J-I) (Hartree): <span> </span>0.001330331665</span></p>
<p><span></span><br></p>
<p><span><span> </span>Diabatic electronic coupling (Lowdin, mHartree): <span> </span>19.740562532228</span></p>
<p><span><span> </span>------------------------------<wbr>------------------------------<wbr>------------------</span></p>
<p><span><span> </span>NO FORCE_EVAL section calculated the dipole</span></p>
<p><span></span><br></p>
<p><span><span> </span>ENERGY| Total FORCE_EVAL ( MIXED ) energy (a.u.):<span> </span>-512.280992021731890</span></p><p><span><br></span></p></div><div>Thanks!</div><div><br></div><div>-Brian</div></div></blockquote></div></div>