scf:
  geo-units: angstrom
  geometry:
   H 0 0 0
   I 1.609681 0 0
  method:        mDKS/PBE0
  soscale:        1.0
  nc-model:      gauss
  charge:        0
  multiplicity:  1 
  maxiterations: 100
  convergence:   1.0e-6

  grid: medium

  basis:
    I:  dyall-vtz
    all: upcS-2

#NMR
cs:
    maxiterations:    50
    gauge:            giao
    convergence:      1.0e-5
    active-atoms:     1
    XC:               XALDA