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

[mdsi...@gmail.com]

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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