<div dir="ltr"><blockquote type="cite" style="font-family: arial, sans-serif; font-size: 14px; "><div dir="ltr"><font color="#000000">Dear Teo,</font><div><font color="#000000"> I want to compare the effect of excess electron adding to my system, so i calculated corresponding single point energies of vertical anionic system by adding an excess electron to the neutral configuration. But the energy of anionic molecule is smaller than the neutral system for same configuration which are contrary to the experimental data. My input file is written as follows and is there some wrong in my input file? In other word, what should i need to notice in vertical detachment energy ( VDE ) calculation by cp2k.</font></div><div><font color="#000000"> Another question: The zero of energy is different in neutral and anionic MD simulations?</font></div><div><font color="#000000"><br></font></div><div><div><font color="#000000">Thank you for your suggestions.</font></div><div><font color="#000000"><br></font></div><div><font color="#000000">zhe</font></div><div><font color="#000000"><br></font></div><div><div><font color="#000000">&GLOBAL</font></div><div><font color="#000000"> PREFERRED_FFT_LIBRARY FFTSG</font></div><div><font color="#000000"> PROJECT vde</font></div><div><font color="#000000"> RUN_TYPE ENERGY_FORCE </font></div><div><font color="#000000"> PRINT_LEVEL MEDIUM</font></div><div><font color="#000000">&END GLOBAL </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">&FORCE_EVAL</font></div><div><font color="#000000"> METHOD Quickstep</font></div><div><font color="#000000"> &DFT</font></div><div><font color="#000000"> BASIS_SET_FILE_NAME ./GTH_BASIS_SETS</font></div><div><font color="#000000"> POTENTIAL_FILE_NAME ./POTENTIAL</font></div><div><font color="#000000"> LSD</font></div><div><font color="#000000"> CHARGE -1</font></div><div><font color="#000000"> MULTIPLICITY 2</font></div><div><font color="#000000"> &MGRID</font></div><div><font color="#000000"> CUTOFF 300</font></div><div><font color="#000000"> &END MGRID</font></div><div><font color="#000000"> &QS</font></div><div><font color="#000000"> METHOD GPW</font></div><div><font color="#000000"> EPS_DEFAULT 1.0E-12</font></div><div><font color="#000000"> EXTRAPOLATION ASPC</font></div><div><font color="#000000"> EXTRAPOLATION_ORDER 3</font></div><div><font color="#000000"> &END QS</font></div><div><font color="#000000"> &SCF</font></div><div><font color="#000000"> MAX_SCF 500</font></div><div><font color="#000000"> SCF_GUESS ATOMIC</font></div><div><font color="#000000"> EPS_SCF 1.0E-6 </font></div><div><font color="#000000"> &END SCF</font></div><div><font color="#000000"> &XC</font></div><div><font color="#000000"> &XC_FUNCTIONAL BLYP</font></div><div><font color="#000000"> &END XC_FUNCTIONAL</font></div><div><font color="#000000"> &VDW_POTENTIAL</font></div><div><font color="#000000"> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</font></div><div><font color="#000000"> &PAIR_POTENTIAL</font></div><div><font color="#000000"> TYPE DFTD3</font></div><div><font color="#000000"> CALCULATE_C9_TERM .TRUE.</font></div><div><font color="#000000"> REFERENCE_C9_TERM .TRUE.</font></div><div><font color="#000000"> LONG_RANGE_CORRECTION .TRUE.</font></div><div><font color="#000000"> VERBOSE_OUTPUT .FALSE.</font></div><div><font color="#000000"> REFERENCE_FUNCTIONAL BLYP</font></div><div><font color="#000000"> PARAMETER_FILE_NAME ./dftd3.dat</font></div><div><font color="#000000"> R_CUTOFF 9.0</font></div><div><font color="#000000"> EPS_CN 1.0E-6</font></div><div><font color="#000000"> &END PAIR_POTENTIAL</font></div><div><font color="#000000"> &END VDW_POTENTIAL </font></div><div><font color="#000000"> &END XC </font></div><div><font color="#000000"> </font></div><div><font color="#000000"> &END DFT</font></div></div></div></div></blockquote><br>在 2013年6月15日星期六UTC+8上午4时07分23秒，Teo写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear All,<div><br></div><div>the new CP2K version 2.4 (June 13, 2013) is released.</div><div>The new version includes a series of bug fixes and the following new functionalities:</div><div><br></div><div><ul><li>GPW-MP2 & RPA</li><li>Adaptive QM/MM</li><li>Non-local vDW functionals, PBEsol</li><li>Integrated basis set optimisation </li><li>Support for non-linear core corrected pseudos</li><li>Additional linear scaling algorithms and properties</li><li>Possibility of using image charges</li><li>Periodic RESP charges</li><li>PLUMED support</li><li>ELPA eigensolver support</li><li>libxc support</li><li>Improved ifort/MKL support</li><li>process topology mapping for Cray Gemini</li></ul></div><div><br></div><div>We invite everybody to download and use the new version, by checking out our SourceForge project page.</div><div>There are also pre-compiled statically linked sopt and ssmp executables for Linux available for download.<br>The new manual can be accessed via <a href="http://manual.cp2k.org/" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNFpVUSZvCB-QfPBw90q_ZrO2KPuDA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNFpVUSZvCB-QfPBw90q_ZrO2KPuDA';return true;">http://manual.cp2k.org/</a> as usual.<br></div><div><br></div><div>We invite you to report any issue here, or in case of confirmed bug, opening a ticket on the SourceForge cp2k page.</div><div><br></div><div>Best,</div><div>CP2K team</div></div></blockquote></div>