<div dir="ltr">Dear all,<br><br>I am doing some tests for NMR calculations (orbital shielding and fermicontact
(non-relativistic)) for molecules, with a large unitcell keeping
periodicity. <br><br>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.<br><br>Any suggestion regarding this ? <br><br>or any explanation why BLYP functional preformed well and hybrid functional are showing so much deviation?<br>Shall I tune the functional part to match with Gaussian functional.<br><br><br>Kind regards<br>Arobendo <br><br><br><br><br>##################################################<br>@SET PROJECT_NAME molecule-NII-30-QZVP<br><br>@SET MULTIPLICITY 2<br>@SET BASIS_SET Ahlrichs-def2-QZVP<br><br>@SET BASIS_SET_FILE ~/Calc/pot-set/EMSL_BASIS_SETS<br>@SET POTENTIAL_FILE ~/Calc/pot-set/POTENTIAL<br><br>#####################################################################<br>&GLOBAL<br> PROJECT ${PROJECT_NAME}<br> PRINT_LEVEL LOW<br> RUN_TYPE LINEAR_RESPONSE<br>&END GLOBAL<br>#####################################################################<br>&FORCE_EVAL<br> &DFT<br> UNRESTRICTED_KOHN_SHAM T<br> MULTIPLICITY ${MULTIPLICITY}<br> BASIS_SET_FILE_NAME ${BASIS_SET_FILE}<br> POTENTIAL_FILE_NAME ${POTENTIAL_FILE}<br> &MGRID<br> CUTOFF 300<br> NGRIDS 5<br> &RS_GRID<br> DISTRIBUTION_TYPE DISTRIBUTED<br> &END RS_GRID<br> &END MGRID<br> &QS<br> METHOD GAPW<br> &END QS<br> &SCF<br> &OUTER_SCF<br> MAX_SCF 2000<br> &END OUTER_SCF<br> SCF_GUESS RESTART<br> MAX_SCF 2000<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &PBE<br> SCALE_X 0.75<br> SCALE_C 1.0<br> &END PBE<br> &END XC_FUNCTIONAL<br> &HF<br> &SCREENING<br> EPS_SCHWARZ 1.0E-10<br> &END SCREENING<br> &MEMORY<br> MAX_MEMORY 5<br> &END MEMORY<br> FRACTION 0.25<br> &END HF<br> &END XC<br> &PRINT<br> &HYPERFINE_COUPLING_TENSOR<br> &END HYPERFINE_COUPLING_TENSOR<br> &END PRINT<br> &END DFT<br> &PROPERTIES<br> &LINRES<br> MAX_ITER 1000<br> RESTART_EVERY 5<br> PRECONDITIONER FULL_ALL<br> &NMR<br> &END NMR<br> &LOCALIZE<br> MAX_ITER 1000<br> &END LOCALIZE<br> &CURRENT<br> GAUGE ATOM<br> ORBITAL_CENTER WANNIER<br> &END CURRENT<br> &PRINT<br> &RESTART<br> &END RESTART<br> &END PRINT<br> &END LINRES<br> &END PROPERTIES<br> &SUBSYS<br> &CELL<br> ABC 30.0 30.0 30.0<br> &END CELL<br> &COORD<br> H -2.07621800 1.84483700 0.57242200<br> H -0.92236600 1.16729100 1.69491600<br> H 0.40979500 2.81871000 0.76978500<br> H -0.40978800 2.81864700 -0.76995500<br> H 2.07624400 1.84478500 -0.57250400<br> H 0.92240400 1.16720700 -1.69498000<br> H 3.25735200 -0.36263200 -0.91316300<br> H 2.46730500 -1.88166800 -0.43839100<br> H 1.91905900 -1.01773300 -1.87691900<br> H 1.90046000 -1.00477500 1.87349500<br> H 2.85674100 0.42650100 1.44971600<br> H 1.21613500 0.61381800 2.08323900<br> H -1.90050200 -1.00487600 -1.87340600<br> H -2.85680900 0.42638700 -1.44966800<br> H -1.21623900 0.61372100 -2.08326200<br> H -3.25733400 -0.36261200 0.91325600<br> H -2.46724900 -1.88165900 0.43859500<br> H -1.91898900 -1.01757700 1.87702700<br> C -1.12341800 1.31035900 0.62929400<br> C 0.00001000 2.15905200 -0.00006300<br> C 1.12343900 1.31031500 -0.62935800<br> C 1.31903900 -0.08285700 -0.00271500<br> C 2.30196900 -0.89185100 -0.86157000<br> C 1.85035300 -0.00230300 1.44328300<br> C -1.31904800 -0.08284800 0.00272300<br> C -1.85040400 -0.00238300 -1.44323400<br> C -2.30192900 -0.89179600 0.86167800<br> N 0.00000400 -0.79551200 0.00001000<br> O -0.00001300 -2.07424000 -0.00006200<br> &END COORD<br> &KIND O<br> LEBEDEV_GRID 100<br> RADIAL_GRID 200<br> BASIS_SET ${BASIS_SET}<br> POTENTIAL ALL<br> &END KIND<br> &KIND N<br> LEBEDEV_GRID 100<br> RADIAL_GRID 200<br> BASIS_SET ${BASIS_SET}<br> POTENTIAL ALL<br> &END KIND<br> &KIND C<br> LEBEDEV_GRID 100<br> RADIAL_GRID 200<br> BASIS_SET ${BASIS_SET}<br> POTENTIAL ALL<br> &END KIND<br> &KIND H<br> LEBEDEV_GRID 100<br> RADIAL_GRID 200<br> BASIS_SET ${BASIS_SET}<br> POTENTIAL ALL<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br><br></div>