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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 24 14:26:57 UTC 2020


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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