Hi Prof Hutter,<div><br></div><div>Here's from CP2K</div><div><div> Total number of - Atomic kinds: 2</div><div> - Atoms: 3</div><div> - Shell sets: 10</div><div> - Shells: 12</div><div> - Primitive Cartesian functions: 21</div><div> - Cartesian basis functions: 25</div><div> - Spherical basis functions: 24</div><div><br></div><div>This is from Gaussian</div><div><div>Standard basis: 6-31G(d,p) (6D, 7F)</div><div> 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions</div></div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 24, 2020 at 10:27:08 AM UTC-4 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "<a href data-email-masked rel="nofollow">mdsi...@gmail.com</a>"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://cccbdb.nist.gov/energy3x.asp?method%3D58%26basis%3D3%26charge%3D0&source=gmail&ust=1601046910586000&usg=AFQjCNFheZy0LSvTLS-filIQPHwOPqTAvw">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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://water.xyz&source=gmail&ust=1601046910587000&usg=AFQjCNGHrCvMMjRuFp-mn5avulnHFR-DGQ">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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