[CP2K-user] [CP2K:13969] CP2K M06-2X water energy lower vs Other program

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 24 15:52:37 UTC 2020


Hi

so as I said, the basis sets are different and that makes the
results different.

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 05:17PM
Subject: Re: [CP2K:13969] CP2K M06-2X water energy lower vs Other program

Hi Prof Hutter,

Here's from CP2K
 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

This is from Gaussian
Standard basis: 6-31G(d,p) (6D, 7F)
    25 basis functions,    42 primitive gaussians,    25 cartesian basis functions
On Thursday, September 24, 2020 at 10:27:08 AM UTC-4 jgh wrote:
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: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "mdsi... at gmail.com"  
Sent by: c... 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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