NMR (orbital shielding ) problems with hybrid functional

[Marcella Iannuzzi]

Dear Arobendo,

NMR calculations with hybrid functionals are not possible with the current 
implementation.

Kind regards,
Marcella


On Monday, May 18, 2015 at 2:20:23 PM UTC+2, arobendo mondal wrote:
>
> Dear all,
>
> I am doing some tests for NMR calculations  (orbital shielding and 
> fermicontact (non-relativistic)) for molecules, with a large unitcell 
> keeping periodicity. 
>
> I have compared the results with Gaussian-09. results using BLYP 
> functional are in well agreement where as when I tried to use hybrid 
> functional (PBE, B3LYP, BHandHLYP) the results are okay for hydrogen but 
> for other atoms its deviating just randomly.
>
> Any suggestion regarding this ? 
>
> or any explanation why BLYP functional preformed well and hybrid 
> functional are showing so much deviation?
> Shall I tune the functional part to match with Gaussian functional.
>
>
> Kind regards
> Arobendo 
>
>
>
>
> ##################################################
> @SET PROJECT_NAME molecule-NII-30-QZVP
>
> @SET MULTIPLICITY 2
> @SET BASIS_SET Ahlrichs-def2-QZVP
>
> @SET BASIS_SET_FILE ~/Calc/pot-set/EMSL_BASIS_SETS
> @SET POTENTIAL_FILE ~/Calc/pot-set/POTENTIAL
>
> #####################################################################
> &GLOBAL
>   PROJECT ${PROJECT_NAME}
>   PRINT_LEVEL LOW
>   RUN_TYPE LINEAR_RESPONSE
> &END GLOBAL
> #####################################################################
> &FORCE_EVAL
>   &DFT
>     UNRESTRICTED_KOHN_SHAM T
>     MULTIPLICITY ${MULTIPLICITY}
>     BASIS_SET_FILE_NAME ${BASIS_SET_FILE}
>     POTENTIAL_FILE_NAME ${POTENTIAL_FILE}
>     &MGRID
>       CUTOFF 300
>       NGRIDS 5
>       &RS_GRID
>         DISTRIBUTION_TYPE DISTRIBUTED
>       &END RS_GRID
>     &END MGRID
>     &QS
>       METHOD GAPW
>     &END QS
>     &SCF
>       &OUTER_SCF
>         MAX_SCF 2000
>       &END OUTER_SCF
>       SCF_GUESS RESTART
>       MAX_SCF 2000
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>         &PBE
>           SCALE_X 0.75
>           SCALE_C 1.0
>         &END PBE
>       &END XC_FUNCTIONAL
>       &HF
>         &SCREENING
>           EPS_SCHWARZ 1.0E-10
>         &END SCREENING
>         &MEMORY
>           MAX_MEMORY  5
>         &END MEMORY
>         FRACTION 0.25
>       &END HF
>     &END XC
>     &PRINT
>       &HYPERFINE_COUPLING_TENSOR
>       &END HYPERFINE_COUPLING_TENSOR
>     &END PRINT
>   &END DFT
>   &PROPERTIES
>     &LINRES
>       MAX_ITER 1000
>       RESTART_EVERY 5
>       PRECONDITIONER FULL_ALL
>       &NMR
>       &END NMR
>       &LOCALIZE
>         MAX_ITER 1000
>       &END LOCALIZE
>       &CURRENT
>         GAUGE ATOM
>         ORBITAL_CENTER WANNIER
>       &END CURRENT
>       &PRINT
>         &RESTART
>         &END RESTART
>       &END PRINT
>     &END LINRES
>   &END PROPERTIES
>   &SUBSYS
>     &CELL
>       ABC 30.0 30.0 30.0
>     &END CELL
>     &COORD
>  H                 -2.07621800    1.84483700    0.57242200
>  H                 -0.92236600    1.16729100    1.69491600
>  H                  0.40979500    2.81871000    0.76978500
>  H                 -0.40978800    2.81864700   -0.76995500
>  H                  2.07624400    1.84478500   -0.57250400
>  H                  0.92240400    1.16720700   -1.69498000
>  H                  3.25735200   -0.36263200   -0.91316300
>  H                  2.46730500   -1.88166800   -0.43839100
>  H                  1.91905900   -1.01773300   -1.87691900
>  H                  1.90046000   -1.00477500    1.87349500
>  H                  2.85674100    0.42650100    1.44971600
>  H                  1.21613500    0.61381800    2.08323900
>  H                 -1.90050200   -1.00487600   -1.87340600
>  H                 -2.85680900    0.42638700   -1.44966800
>  H                 -1.21623900    0.61372100   -2.08326200
>  H                 -3.25733400   -0.36261200    0.91325600
>  H                 -2.46724900   -1.88165900    0.43859500
>  H                 -1.91898900   -1.01757700    1.87702700
>  C                 -1.12341800    1.31035900    0.62929400
>  C                  0.00001000    2.15905200   -0.00006300
>  C                  1.12343900    1.31031500   -0.62935800
>  C                  1.31903900   -0.08285700   -0.00271500
>  C                  2.30196900   -0.89185100   -0.86157000
>  C                  1.85035300   -0.00230300    1.44328300
>  C                 -1.31904800   -0.08284800    0.00272300
>  C                 -1.85040400   -0.00238300   -1.44323400
>  C                 -2.30192900   -0.89179600    0.86167800
>  N                  0.00000400   -0.79551200    0.00001000
>  O                 -0.00001300   -2.07424000   -0.00006200
>     &END COORD
>     &KIND  O
>       LEBEDEV_GRID 100
>       RADIAL_GRID 200
>       BASIS_SET  ${BASIS_SET}
>       POTENTIAL  ALL
>     &END KIND
>     &KIND  N
>       LEBEDEV_GRID 100
>       RADIAL_GRID 200
>       BASIS_SET  ${BASIS_SET}
>       POTENTIAL  ALL
>     &END KIND
>     &KIND  C
>       LEBEDEV_GRID 100
>       RADIAL_GRID 200
>       BASIS_SET  ${BASIS_SET}
>       POTENTIAL  ALL
>     &END KIND
>     &KIND  H
>       LEBEDEV_GRID 100
>       RADIAL_GRID 200
>       BASIS_SET  ${BASIS_SET}
>       POTENTIAL  ALL
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150518/1bd5888a/attachment.htm>