[CP2K-user] [CP2K:13967] CP2K M06-2X water energy lower vs Other program

[hut... at chem.uzh.ch]

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "mdsi... at gmail.com" 
Sent by: cp... at googlegroups.com
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 (https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0)
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 water.xyz

&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

  
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