<div dir="ltr"><div>Hi Matthias, your answer is very clarifying.</div><div>Regards - Lucas Lodeiro </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue., 24 sept. 2020 a las 14:55, Krack Matthias (PSI) (<<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</a>>) escribió: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div lang="EN-US"> <div class="gmail-m_-7014504881253033162WordSection1"> Hi Lucas 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. HTH Matthias From: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> On Behalf Of Lucas Lodeiro Sent: Donnerstag, 24. September 2020 19:20 To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Subject: Re: [CP2K:13974] CP2K M06-2X water energy lower vs Other program <div> <div> Hello Professor Hutter, </div> <div> </div> <div> 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? </div> <div> </div> <div> Regards - Lucas Lodeiro </div> <div> </div> <div> ****************************************************************************************************************** </div> <div> ATOMIC KIND INFORMATION 1. Atomic kind: O Number of atoms: 1 Orbital Basis Set 6-31Gxx Number of orbital shell sets: 4 Number of orbital shells: 6 Number of primitive Cartesian functions: 11 Number of Cartesian basis functions: 15 Number of spherical basis functions: 14 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 5484.671700 0.831735 825.234950 1.530807 188.046960 2.477149 52.964500 3.256280 16.897570 2.792894 5.799635 0.954938 2 1 1s 15.539616 -0.617934 3.599934 -0.275721 1.013762 0.814208 2 2 2px 15.539616 3.116946 3.599934 2.401437 1.013762 1.054361 2 2 2py 15.539616 3.116946 3.599934 2.401437 1.013762 1.054361 2 2 2pz 15.539616 3.116946 3.599934 2.401437 1.013762 1.054361 3 1 1s 0.270006 0.266956 3 2 2px 0.270006 0.277432 3 2 2py 0.270006 0.277432 3 2 2pz 0.270006 0.277432 4 1 1dx2 0.800000 1.113825 4 1 1dxy 0.800000 1.929201 4 1 1dxz 0.800000 1.929201 4 1 1dy2 0.800000 1.113825 4 1 1dyz 0.800000 1.929201 4 1 1dz2 0.800000 1.113825 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.512 Rho0 radius: 1.512 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set 6-31Gxx_soft Number of orbital shell sets: 4 Number of orbital shells: 6 Number of primitive Cartesian functions: 4 Number of Cartesian basis functions: 15 Number of spherical basis functions: 14 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 1s 3.599934 -0.275721 1.013762 0.814208 2 2 2px 3.599934 2.401437 1.013762 1.054361 2 2 2py 3.599934 2.401437 1.013762 1.054361 2 2 2pz 3.599934 2.401437 1.013762 1.054361 3 1 1s 0.270006 0.266956 3 2 2px 0.270006 0.277432 3 2 2py 0.270006 0.277432 3 2 2pz 0.270006 0.277432 4 1 1dx2 0.800000 1.113825 4 1 1dxy 0.800000 1.929201 4 1 1dxz 0.800000 1.929201 4 1 1dy2 0.800000 1.113825 4 1 1dyz 0.800000 1.929201 4 1 1dz2 0.800000 1.113825 AE Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 8.154466 Electronic configuration (s p d ...): 4 4 0 2. Atomic kind: H Number of atoms: 2 Orbital Basis Set 6-31Gxx Number of orbital shell sets: 3 Number of orbital shells: 3 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 5 Number of spherical basis functions: 5 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 18.731137 0.214935 2.825394 0.364571 0.640122 0.415051 2 1 1s 0.161278 0.181381 3 1 1px 1.100000 1.605761 3 1 1py 1.100000 1.605761 3 1 1pz 1.100000 1.605761 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.200 Rho0 radius: 1.200 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set 6-31Gxx_soft Number of orbital shell sets: 3 Number of orbital shells: 3 Number of primitive Cartesian functions: 4 Number of Cartesian basis functions: 5 Number of spherical basis functions: 5 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2.825394 0.364571 0.640122 0.415051 2 1 1s 0.161278 0.181381 3 1 1px 1.100000 1.605761 3 1 1py 1.100000 1.605761 3 1 1pz 1.100000 1.605761 AE Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 10 - Shells: 12 - Primitive Cartesian functions: 21 - Cartesian basis functions: 25 - Spherical basis functions: 24 Maximum angular momentum of the orbital basis functions: 2 </div> <div> ****************************************************************************************************************** </div> </div> <div> <div> El jue., 24 sept. 2020 a las 11:27, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> escribió: </div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> Hi check the number of basis functions. Part or hopefully all of the energy difference is from the (6d) default in Gaussian. CP2K uses spherical functions only. regards JH -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank"> hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> From: "<a href="mailto:mdsi...@gmail.com" target="_blank">mdsi...@gmail.com</a>" Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 09/24/2020 04:00PM Subject: [CP2K:13967] CP2K M06-2X water energy lower vs Other program Hello, The water energy at the M06-2X/6-31G** level is quite different when compared to Gaussian and the CCCBDB. Gaussian: -76.3831231205 Ha (#n M062X/6-31G** NoSymm SCF=(XQC, maxconventionalcycles=30) Int=UltraFine SP) 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>) CP2K: -76.401243254272231Ha Anyone have any ideas on what settings need to be modified or can CP2K match that energy? My CP2K input: **************************************************************************** @SET COORD_FILENAME <a href="http://water.xyz" target="_blank">water.xyz</a> &GLOBAL PROJECT H2O_Eng RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL CHARGE 0 MULTIPLICITY 1 &QS METHOD GAPW EPS_DEFAULT 1.0E-9 EXTRAPOLATION ASPC MAP_CONSISTENT EPSFIT 1.E-4 ! precision to give the extension of a hard gaussian EPSISO 1.0E-12 EPSRHO0 1.E-8 LMAXN0 4 LMAXN1 6 ALPHA0_H 10 ! Exponent for hard compensation charge &END QS &MGRID NGRIDS 5 CUTOFF 600 REL_CUTOFF 100 &END MGRID &SCF MAX_SCF 50 SCF_GUESS ATOMIC EPS_SCF 1E-8 &END SCF &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &XC &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_C_M06_2X &END LIBXC &LIBXC FUNCTIONAL HYB_MGGA_X_M06_2X &END LIBXC &END XC_FUNCTIONAL &HF FRACTION 0.54 &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &MEMORY MAX_MEMORY 1000 EPS_STORAGE_SCALING 0.1 &END MEMORY &INTERACTION_POTENTIAL POTENTIAL_TYPE COULOMB &END INTERACTION_POTENTIAL &END HF &END XC &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 ALPHA_BETA_GAMMA 90.000 90.000 90.000 PERIODIC NONE &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ${COORD_FILENAME} &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &KIND H ELEMENT H BASIS_SET 6-31Gxx POTENTIAL ALL LEBEDEV_GRID 80 RADIAL_GRID 200 &END KIND &KIND O ELEMENT O BASIS_SET 6-31Gxx POTENTIAL ALL LEBEDEV_GRID 80 RADIAL_GRID 200 &END KIND &END SUBSYS &END FORCE_EVAL -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF082EB974.D0868271-ONC12585ED.004F5F59-C12585ED.004F5F5A%40lotus.uzh.ch" target="_blank"> https://groups.google.com/d/msgid/cp2k/OF082EB974.D0868271-ONC12585ED.004F5F59-C12585ED.004F5F5A%40lotus.uzh.ch</a>. </blockquote> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PKeTJsHXN_Q3Lz0G%3D7L3yJzT-WOLHzLG6xQohAzkoyHBQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAOFT4PKeTJsHXN_Q3Lz0G%3D7L3yJzT-WOLHzLG6xQohAzkoyHBQ%40mail.gmail.com</a>. </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7fc03628843043659972bbd54c4cdbd4%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/7fc03628843043659972bbd54c4cdbd4%40psi.ch</a>. </blockquote></div>