<div dir="ltr"> Dear Arobendo,<div> </div><div>NMR calculations with hybrid functionals are not possible with the current implementation.</div><div> </div><div>Kind regards,</div><div>Marcella On Monday, May 18, 2015 at 2:20:23 PM UTC+2, arobendo mondal wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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 </div></blockquote></div></div>