CH3-hybrid-b3lyp-lsd-g03.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME ../POTENTIAL
    LSD
    &MGRID
      CUTOFF 250
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT off
       PRECONDITIONER FULL_ALL
      &END OT
      MAX_SCF 2 
    &END SCF
#These are the coefficients used for B3LYP using VWN3, this is the default Gaussian definition, but not recommended
    &XC
      &XC_FUNCTIONAL
       &LYP
         SCALE_C 0.81
       &END 
       &BECKE88
         SCALE_X 0.72
       &END
       &VWN
         SCALE_C 0.19
         FUNCTIONAL_TYPE VWN3
       &END 
       &XALPHA
         SCALE_X 0.08
       &END 
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-16 
        &END
        &MEMORY
          MAX_MEMORY  100 
        &END 
        FRACTION 0.20
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC NONE
    &END CELL
    &COORD
    C   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    H   0.757136    0.520545    0.000000
    &END COORD
    &KIND H
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
    &KIND C
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT CH3-hybrid-b3lyp-lsd-g03
#  TRACE
  PRINT_LEVEL MEDIUM 
&END GLOBAL