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<p class="MsoNormal" style="line-height: normal;">Dear all,</p>
<p class="MsoNormal" style="line-height: normal;"><span style="font-size: 10pt;" lang="EN-US">I'm trying to reproduce Blumberger & Spriks
article. Quantum versus classical electron transfer energy as reaction
coordinate for aqueous Ru2+/Ru3+ redox reaction <span style=""> </span>I want to calculate Ru2+ and Ru3+ separately. I
am stuck in this file. <br></span></p><p class="MsoNormal" style="line-height: normal;"><br></p><p class="MsoNormal" style="line-height: normal;"><br></p><p class="MsoNormal" style="line-height: normal;">-------------------------------------------------------------------------<br>
<span style="font-size: 10pt;" lang="EN-US"></span></p>
<p class="MsoPlainText"><span style="font-size: 10pt; font-family: "Calibri","sans-serif";" lang="EN-US"><span style=""> </span></span><span style="font-size: 10pt; font-family: "Calibri","sans-serif";">&FORCE_EVAL<br>
<span style=""> </span>METHOD QS<br>
<span style=""> </span>&DFT<br>
<span style=""> </span>LSD<br>
<span style=""> </span>CHARGE +2<br>
<span style=""> </span>BASIS_SET_FILE_NAME
~/bin/GTH_BASIS1<br>
<span style=""> </span>POTENTIAL_FILE_NAME
~/bin/GTH_POTENTIALS<br>
<span style=""> </span>&SCF<br>
<span style=""> </span>SCF_GUESS ATOMIC<br>
<span style=""> </span>&END SCF<br>
<span style=""> </span>&XC<br>
<span style=""> </span>&XC_FUNCTIONAL<br>
<span style=""> </span>&LYP<br>
<span style=""> </span>&END<br>
<span style=""> </span><span style=""> </span>&BECKE88<br>
<span style=""> </span>&END<br>
<span style=""> </span>&END XC_FUNCTIONAL<br>
<span style=""> </span>&END XC<br>
<span style=""> </span>&END DFT<br>
<span style=""> </span>&SUBSYS<br>
<span style=""> </span>&CELL<br>
<span style=""> </span>ABC 9.860 9.860 9.860<br>
<span style=""> </span>UNIT ANGSTROM<br>
<span style=""> </span>&END CELL<br>
<span style=""> </span>&TOPOLOGY<br>
<span style=""> </span>CONNECTIVITY GENERATE<br>
<span style=""> </span>&GENERATE<br>
<span style=""> </span>CREATE_MOLECULES<br>
<span style=""> </span>&END GENERATE<br>
<span style=""> </span>COORD_FILE_FORMAT OFF<br>
<span style=""> </span>&END TOPOLOGY<br>
<span style=""> </span>&COORD<br>
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<span style=""> </span>&END COORD<br>
<span style=""> </span>&KIND RU<br>
<span style=""> </span>BASIS_SET DZV-GTH<br>
<span style=""> </span>POTENTIAL GTH-PADE-q8<br>
<span style=""> </span>&END KIND<br>
<span style=""> </span>&KIND H<br>
<span style=""> </span>BASIS_SET DZV-GTH<br>
<span style=""> </span><span style="">
</span>POTENTIAL GTH-BP-q1<br>
<span style=""> </span>&END KIND<br>
<span style=""> </span>&KIND O<br>
<span style=""> </span>BASIS_SET DZVP-GTH<br>
<span style=""> </span>POTENTIAL GTH-BP-q6 <br>
<span style=""> </span>&END KIND<br>
<span style=""> </span>&END SUBSYS<br>
<span style=""> </span>&END FORCE_EVAL<br>
<span style=""> </span>&GLOBAL<br>
<span style=""> </span>PREFERRED_FFT_LIBRARY FFTSG<br>
<span style=""> </span>EXTENDED_FFT_LENGTHS T<br>
<span style=""> </span>PROJECT test<br>
<span style=""> </span>RUN_TYPE GEO_OPT<br>
<span style=""> </span>&END GLOBAL<br>
<span style=""> </span>&MOTION<br>
<span style=""> </span>&MD<br>
<span style=""> </span>ENSEMBLE NVT<br>
<span style=""> </span>STEPS 10000<br>
<span style=""> </span>TIMESTEP 1.0<br>
<span style=""> </span>TEMPERATURE 300.0<br>
<span style=""> </span>&THERMOSTAT<br>
<span style=""> </span>REGION GLOBAL<br>
<span style=""> </span>&NOSE<br>
<span style=""> </span>LENGTH 3<br>
<span style=""> </span>YOSHIDA 3<br>
<span style=""> </span>TIMECON 1000<br>
<span style=""> </span>MTS 2<br>
<span style=""> </span>&END NOSE<br>
<span style=""> </span>&END<br>
<span style=""> </span>&PRINT<br>
<span style=""> </span>&ENERGY<br>
<span style=""> </span>&EACH<br>
<span style=""> </span>MD 10<br>
<span style=""> </span>&END EACH<br>
<span style=""> </span>&END ENERGY<br>
<span style=""> </span>&END PRINT<br>
<span style=""> </span>&END MD<br>
<span style=""> </span>&PRINT<br>
<span style=""> </span>&TRAJECTORY<br>
<span style=""> </span>&EACH<br>
<span style=""> </span>MD 10<br>
<span style=""> </span>&END EACH<br>
<span style=""> </span>&END TRAJECTORY<br>
<span style=""> </span>&END PRINT<br>
&END MOTION<br>
</span></p><p class="MsoPlainText"><br></p><p class="MsoPlainText">-------------------------------------<br><span style="font-size: 10pt; font-family: "Calibri","sans-serif";"></span></p>
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<p class="MsoNormal" style="line-height: normal;"><span style="font-size: 10pt;" lang="EN-US"> <span style=""></span>Thanks in advance <br>
John</span></p>
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