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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Lucas<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Indeed, the integral calculation is performed using Cartesian Gaussian functions in CP2K as shown in the initial printout, since this representation allows for
 efficient recurrence relations, but the integral matrix blocks are then transformed to spherical Gaussian functions. They are also properly normalized in the same step. Thus all operator matrices like the Kohn-Sham matrix, the overlap matrix, and the wavefunctions
 (MOs) are represented using spherical Gaussian functions. This representation is also used by the wavefunction optimization (SCF) and determines the available degrees of freedom for the solver during the optimization which causes eventually the difference
 between a spherical and a Cartesian Gaussian basis set.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Lucas Lodeiro<br>
<b>Sent:</b> Donnerstag, 24. September 2020 19:20<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> Re: [CP2K:13974] CP2K M06-2X water energy lower vs Other program<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hello Professor Hutter,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am a little confused about the orbitals that uses CP2K. You and the CP2K paper mention that only spherical functions are used, but in the output (with the same input of the first message, justo with print_level medium) shows that 6 d
 functions are used for oxygen. CP2K internally transforms those 6 cartesian functions in the spherical ones? There is another "change" respect the ATOMIC KIND INFORMATION printed in the output?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards - Lucas Lodeiro<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<div>
<p class="MsoNormal">******************************************************************************************************************<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> ATOMIC KIND INFORMATION<br>
<br>
  1. Atomic kind: O                                     Number of atoms:       1<br>
<br>
     Orbital Basis Set                                                   6-31Gxx<br>
<br>
       Number of orbital shell sets:                                           4<br>
       Number of orbital shells:                                               6<br>
       Number of primitive Cartesian functions:                               11<br>
       Number of Cartesian basis functions:                                   15<br>
       Number of spherical basis functions:                                   14<br>
       Norm type:                                                              2<br>
<br>
       Normalised Cartesian orbitals:<br>
<br>
                        Set   Shell   Orbital            Exponent    Coefficient<br>
<br>
                          1       1    1s             5484.671700       0.831735<br>
                                                       825.234950       1.530807<br>
                                                       188.046960       2.477149<br>
                                                        52.964500       3.256280<br>
                                                        16.897570       2.792894<br>
                                                         5.799635       0.954938<br>
<br>
                          2       1    1s               15.539616      -0.617934<br>
                                                         3.599934      -0.275721<br>
                                                         1.013762       0.814208<br>
<br>
                          2       2    2px              15.539616       3.116946<br>
                                                         3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
                          2       2    2py              15.539616       3.116946<br>
                                                         3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
                          2       2    2pz              15.539616       3.116946<br>
                                                         3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
<br>
                          3       1    1s                0.270006       0.266956<br>
<br>
                          3       2    2px               0.270006       0.277432<br>
                          3       2    2py               0.270006       0.277432<br>
                          3       2    2pz               0.270006       0.277432<br>
<br>
                          4       1    1dx2              0.800000       1.113825<br>
                          4       1    1dxy              0.800000       1.929201<br>
                          4       1    1dxz              0.800000       1.929201<br>
                          4       1    1dy2              0.800000       1.113825<br>
                          4       1    1dyz              0.800000       1.929201<br>
                          4       1    1dz2              0.800000       1.113825<br>
<br>
     The atoms of this atomic kind are PAW atoms (GAPW):<br>
       Hard Gaussian function radius:                                      1.512<br>
       Rho0 radius:                                                        1.512<br>
       Maximum GTO radius used for PAW projector construction:            24.566<br>
<br>
     GAPW Soft Basis Set                                            6-31Gxx_soft<br>
<br>
       Number of orbital shell sets:                                           4<br>
       Number of orbital shells:                                               6<br>
       Number of primitive Cartesian functions:                                4<br>
       Number of Cartesian basis functions:                                   15<br>
       Number of spherical basis functions:                                   14<br>
       Norm type:                                                              2<br>
<br>
       Normalised Cartesian orbitals:<br>
<br>
                        Set   Shell   Orbital            Exponent    Coefficient<br>
<br>
                          1       1    1s         <br>
<br>
                          2       1    1s                3.599934      -0.275721<br>
                                                         1.013762       0.814208<br>
<br>
                          2       2    2px               3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
                          2       2    2py               3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
                          2       2    2pz               3.599934       2.401437<br>
                                                         1.013762       1.054361<br>
<br>
                          3       1    1s                0.270006       0.266956<br>
<br>
                          3       2    2px               0.270006       0.277432<br>
                          3       2    2py               0.270006       0.277432<br>
                          3       2    2pz               0.270006       0.277432<br>
<br>
                          4       1    1dx2              0.800000       1.113825<br>
                          4       1    1dxy              0.800000       1.929201<br>
                          4       1    1dxz              0.800000       1.929201<br>
                          4       1    1dy2              0.800000       1.113825<br>
                          4       1    1dyz              0.800000       1.929201<br>
                          4       1    1dz2              0.800000       1.113825<br>
<br>
     AE Potential information for                                            ALL<br>
<br>
       Description:                                       All-electron potential<br>
                                          Krack, Parrinello, PCCP 2, 2105 (2000)<br>
<br>
       Gaussian exponent of the core charge distribution:               8.154466<br>
       Electronic configuration (s p d ...):                           4   4   0<br>
<br>
  2. Atomic kind: H                                     Number of atoms:       2<br>
<br>
     Orbital Basis Set                                                   6-31Gxx<br>
<br>
       Number of orbital shell sets:                                           3<br>
       Number of orbital shells:                                               3<br>
       Number of primitive Cartesian functions:                                5<br>
       Number of Cartesian basis functions:                                    5<br>
       Number of spherical basis functions:                                    5<br>
       Norm type:                                                              2<br>
<br>
       Normalised Cartesian orbitals:<br>
<br>
                        Set   Shell   Orbital            Exponent    Coefficient<br>
<br>
                          1       1    1s               18.731137       0.214935<br>
                                                         2.825394       0.364571<br>
                                                         0.640122       0.415051<br>
<br>
                          2       1    1s                0.161278       0.181381<br>
<br>
                          3       1    1px               1.100000       1.605761<br>
                          3       1    1py               1.100000       1.605761<br>
                          3       1    1pz               1.100000       1.605761<br>
<br>
     The atoms of this atomic kind are PAW atoms (GAPW):<br>
       Hard Gaussian function radius:                                      1.200<br>
       Rho0 radius:                                                        1.200<br>
       Maximum GTO radius used for PAW projector construction:            24.566<br>
<br>
     GAPW Soft Basis Set                                            6-31Gxx_soft<br>
<br>
       Number of orbital shell sets:                                           3<br>
       Number of orbital shells:                                               3<br>
       Number of primitive Cartesian functions:                                4<br>
       Number of Cartesian basis functions:                                    5<br>
       Number of spherical basis functions:                                    5<br>
       Norm type:                                                              2<br>
<br>
       Normalised Cartesian orbitals:<br>
<br>
                        Set   Shell   Orbital            Exponent    Coefficient<br>
<br>
                          1       1    1s                2.825394       0.364571<br>
                                                         0.640122       0.415051<br>
<br>
                          2       1    1s                0.161278       0.181381<br>
<br>
                          3       1    1px               1.100000       1.605761<br>
                          3       1    1py               1.100000       1.605761<br>
                          3       1    1pz               1.100000       1.605761<br>
<br>
     AE Potential information for                                            ALL<br>
<br>
       Description:                                       All-electron potential<br>
                                          Krack, Parrinello, PCCP 2, 2105 (2000)<br>
<br>
       Gaussian exponent of the core charge distribution:              12.500000<br>
       Electronic configuration (s p d ...):                           1   0   0<br>
<br>
<br>
 MOLECULE KIND INFORMATION<br>
<br>
<br>
 All atoms are their own molecule, skipping detailed information<br>
<br>
<br>
 TOTAL NUMBERS AND MAXIMUM NUMBERS<br>
<br>
  Total number of            - Atomic kinds:                                   2<br>
                             - Atoms:                                          3<br>
                             - Shell sets:                                    10<br>
                             - Shells:                                        12<br>
                             - Primitive Cartesian functions:                 21<br>
                             - Cartesian basis functions:                     25<br>
                             - Spherical basis functions:                     24<br>
<br>
  Maximum angular momentum of the orbital basis functions:                     2<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">******************************************************************************************************************<o:p></o:p></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal">El jue., 24 sept. 2020 a las 11:27, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> escribió:<o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal">Hi<br>
check the number of basis functions. Part or hopefully all of the<br>
energy difference is from the (6d) default in Gaussian.<br>
CP2K uses spherical functions only.<br>
<br>
regards<br>
<br>
JH<br>
--------------------------------------------------------------<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">
hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br>
From: "<a href="mailto:mdsi...@gmail.com" target="_blank">mdsi...@gmail.com</a>"
<br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 09/24/2020 04:00PM<br>
Subject: [CP2K:13967] CP2K M06-2X water energy lower vs Other program<br>
<br>
Hello,<br>
<br>
The water energy at the M06-2X/6-31G** level is quite different when compared to Gaussian and the CCCBDB.<br>
<br>
Gaussian: -76.3831231205 Ha (#n M062X/6-31G** NoSymm SCF=(XQC, maxconventionalcycles=30) Int=UltraFine SP)<br>
CCCBDB:   -76.383939 Ha (<a href="https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0" target="_blank">https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0</a>)<br>
CP2K:        -76.401243254272231Ha<br>
<br>
Anyone have any ideas on what settings need to be modified or can CP2K match that energy?<br>
<br>
My CP2K input:<br>
****************************************************************************<br>
@SET COORD_FILENAME <a href="http://water.xyz" target="_blank">water.xyz</a><br>
<br>
&GLOBAL<br>
        PROJECT H2O_Eng<br>
        RUN_TYPE ENERGY<br>
        PRINT_LEVEL LOW<br>
&END GLOBAL<br>
<br>
&FORCE_EVAL<br>
        METHOD Quickstep<br>
<br>
        &DFT<br>
                BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br>
                POTENTIAL_FILE_NAME POTENTIAL<br>
<br>
                CHARGE 0<br>
                MULTIPLICITY 1<br>
<br>
                &QS<br>
                        METHOD GAPW<br>
                        EPS_DEFAULT 1.0E-9<br>
                        EXTRAPOLATION ASPC<br>
                        MAP_CONSISTENT<br>
                        EPSFIT       1.E-4 ! precision to give the extension of a hard gaussian<br>
                        EPSISO       1.0E-12<br>
                        EPSRHO0      1.E-8<br>
                        LMAXN0       4<br>
                        LMAXN1       6<br>
                        ALPHA0_H     10 ! Exponent for hard compensation charge<br>
            &END QS<br>
<br>
                &MGRID<br>
                        NGRIDS 5<br>
                        CUTOFF 600<br>
                        REL_CUTOFF 100<br>
                &END MGRID<br>
<br>
                &SCF<br>
                        MAX_SCF 50<br>
                        SCF_GUESS ATOMIC<br>
                        EPS_SCF 1E-8<br>
                &END SCF<br>
<br>
                &POISSON<br>
                        PERIODIC NONE<br>
                        POISSON_SOLVER WAVELET<br>
                &END POISSON<br>
<br>
                &XC<br>
                        &XC_GRID<br>
                                XC_DERIV NN10_SMOOTH<br>
                                XC_SMOOTH_RHO NN10<br>
                        &END XC_GRID<br>
                        &XC_FUNCTIONAL<br>
                                &LIBXC<br>
                                        FUNCTIONAL MGGA_C_M06_2X<br>
                                &END LIBXC<br>
                                &LIBXC<br>
                                        FUNCTIONAL HYB_MGGA_X_M06_2X <br>
                                &END LIBXC<br>
                        &END XC_FUNCTIONAL<br>
                        &HF<br>
                                FRACTION 0.54<br>
                                &SCREENING<br>
                                        EPS_SCHWARZ 1.0E-10<br>
                                &END SCREENING<br>
                                &MEMORY<br>
                                        MAX_MEMORY 1000<br>
                                        EPS_STORAGE_SCALING 0.1<br>
                                &END MEMORY<br>
                                &INTERACTION_POTENTIAL<br>
                                        POTENTIAL_TYPE COULOMB<br>
                                &END INTERACTION_POTENTIAL<br>
                        &END HF<br>
                &END XC<br>
        &END DFT<br>
<br>
        &SUBSYS<br>
                &CELL<br>
                        ABC 10.0 10.0 10.0<br>
                        ALPHA_BETA_GAMMA 90.000 90.000 90.000<br>
                        PERIODIC NONE<br>
                &END CELL<br>
<br>
                &TOPOLOGY<br>
                        COORD_FILE_FORMAT XYZ<br>
                        COORD_FILE_NAME ${COORD_FILENAME}<br>
                        &CENTER_COORDINATES<br>
                        &END CENTER_COORDINATES<br>
                &END TOPOLOGY<br>
<br>
                &KIND H<br>
                        ELEMENT        H<br>
                        BASIS_SET 6-31Gxx<br>
                        POTENTIAL ALL<br>
                        LEBEDEV_GRID 80<br>
                        RADIAL_GRID 200<br>
                &END KIND<br>
<br>
                &KIND O<br>
                        ELEMENT        O<br>
                        BASIS_SET 6-31Gxx<br>
                        POTENTIAL ALL<br>
                        LEBEDEV_GRID 80<br>
                        RADIAL_GRID 200<br>
                &END KIND<br>
        &END SUBSYS<br>
&END FORCE_EVAL<br>
<br>
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