NMR (orbital shielding ) problems with hybrid functional

[arobendo mondal]

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



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