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

mdsi...@gmail.com mdsimula... at gmail.com
Thu Sep 24 15:17:32 UTC 2020


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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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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