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

[mdsi...@gmail.com]

Thanks Prof Hutter! 

On Thursday, September 24, 2020 at 11:54:36 AM UTC-4 jgh wrote:

> Hi
>
> so as I said, the basis sets are different and that makes the
> results different.
>
> 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 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 <+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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