<div dir="ltr">Dear Matt <div><br></div><div>Thanks a lot for your answer. Maybe there is a problem in the printing. </div><div>I am not able to understand why some of the coefficients of the GTOs in the Molden Format differ from the ones printed </div><div>in the CP2K format. (please see below) Furthermore the two format differer also on the number of coefficients which are 0. </div><div><br></div><div>FIRST H2O orbital CP2K - FORMAT:</div><div><div> 1 1 O 2s -0.830225196</div><div> 2 1 O 3s -0.071821376</div><div> 3 1 O 3px 0.000000000</div><div> 4 1 O 3py 0.000000000</div><div> 5 1 O 3pz -0.184245524</div><div> 6 1 O 4px -0.000000000</div><div> 7 1 O 4py 0.000000000</div><div> 8 1 O 4pz -0.064849590</div><div> 9 1 O 3dx2 -0.005672488</div><div> 10 1 O 3dxy 0.000000000</div><div> 11 1 O 3dxz -0.000000000</div><div> 12 1 O 3dy2 0.003094800</div><div> 13 1 O 3dyz 0.000000000</div><div> 14 1 O 3dz2 0.002577688</div><div><br></div><div> 15 2 H 1s -0.329191443</div><div> 16 2 H 2s -0.160202370</div><div> 17 2 H 2px -0.000000000</div><div> 18 2 H 2py 0.024560726</div><div> 19 2 H 2pz -0.011724829</div><div><br></div><div> 20 3 H 1s -0.329191443</div><div> 21 3 H 2s -0.160202370</div><div> 22 3 H 2px 0.000000000</div><div> 23 3 H 2py -0.024560726</div><div> 24 3 H 2pz -0.011724829</div><div><br></div><div><br></div><div>First H2O Orbital - MOLDEN FORMAT</div><div> Ene= -0.90227836886466661</div><div> Spin= Alpha</div><div> Occup= 2.0000000000000000</div><div> 2 8.302251959088E-01</div><div> 3 7.182137568042E-02</div><div> 6 1.842455240316E-01</div><div> 7 2.417110287291E-12</div><div> 9 6.484958964826E-02</div><div> 10 5.672487722343E-03</div><div> 16 3.291914425302E-01</div><div> 17 1.602023703270E-01</div><div> 20 1.172482857017E-02</div><div> 21 3.291914425209E-01</div><div> 22 1.602023703239E-01</div><div> 24 2.456072619181E-02</div><div> 25 1.172482856855E-02</div></div><div><br></div><div><br></div><div>My input is the following:</div><div><br></div><div><br></div><div><div>&FORCE_EVAL</div><div> METHOD QUICKSTEP</div><div> &DFT</div><div> !WFN_RESTART_FILE_NAME .wfn</div><div> &PRINT</div><div> &MO</div><div> &EACH</div><div> QS_SCF 0</div><div> &END</div><div> FILENAME MOS</div><div> CARTESIAN</div><div> OCCUPATION_NUMBERS</div><div> EIGENVALUES</div><div> EIGENVECTORS</div><div> !MO_INDEX_RANGE 0 5</div><div> NDIGITS 12</div><div> &END</div><div> &END</div><div> BASIS_SET_FILE_NAME cp2k/data/BASIS_SET</div><div> POTENTIAL_FILE_NAME cp2k/data/POTENTIAL</div><div> &QS</div><div> EPS_DEFAULT 1.0E-10</div><div> MAP_CONSISTENT</div><div> &END QS</div><div> &SCF</div><div> MAX_SCF 100</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS ATOMIC</div><div> &PRINT</div><div> &MO_ORTHONORMALITY</div><div> &END</div><div> &MOS_MOLDEN</div><div> &EACH</div><div> QS_SCF 0</div><div> &END</div><div> NDIGITS 9</div><div> FILENAME MOS-MOLDEN</div><div> &END</div><div> &END</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PADE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 6.0 6.0 6.0</div><div> &END CELL</div><div> &COORD</div><div> O 0.000000 0.000000 -0.065587</div><div> H 0.000000 -0.757136 0.520545</div><div> H 0.000000 0.757136 0.520545</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET DZVP-GTH-PBE</div><div> POTENTIAL GTH-PBE-q1</div><div> MAO 5</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-GTH-PBE</div><div> POTENTIAL GTH-PBE-q6</div><div> MAO 13</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT H2O</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>~ </div><div>~ </div></div><div><br></div><div><br></div><div> </div><div><br><br>On Friday, July 20, 2018 at 10:46:21 AM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Luca,<div><br></div><div>the print key is hidden in the SCF section</div><div><br></div><div><a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MOS_MOLDEN.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FPRINT%2FMOS_MOLDEN.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGWhJnYSuCZAfuOG69RhH_hq-JzpA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FPRINT%2FMOS_MOLDEN.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGWhJnYSuCZAfuOG69RhH_hq-JzpA';return true;">https://manual.cp2k.org/cp2k-<wbr>6_1-branch/CP2K_INPUT/FORCE_<wbr>EVAL/DFT/SCF/PRINT/MOS_MOLDEN.<wbr>html</a></div><div><br></div><div>it would be good to check it is working really correctly as it hasn't been used much compared to other output formats.</div><div><br></div><div>The code is in molden_utils.F.</div><div><br></div><div>Matt<br><br>On Friday, July 20, 2018 at 9:03:04 AM UTC+1, Luca wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p class="MsoNormal">Dear Developers</p>
<p class="MsoNormal">I would need to print the Molecular orbitals (MOS) in the molden format (with cartesian GTOs). </p><p class="MsoNormal">I checked that the molden format for MOS is available just in the sections MINBAS_ANALYSIS and XAS. </p><p class="MsoNormal">Could you please give me a few hints on how to modify cp2k for printing the MOS in the molden format?</p>
<p class="MsoNormal"><br></p><p class="MsoNormal">Best Regards</p>
<p class="MsoNormal">Luca </p></div></blockquote></div></div></blockquote></div></div>