# Global settings
&GLOBAL
  ECHO_INPUT .false.
  PRINT_LEVEL low
  PROGRAM_NAME cp2k
  PROJECT_NAME furane-pbe-4A
  RUN_TYPE energy
  SAVE_MEM .true.
  WALLTIME 01:00:00
  &TIMINGS
    THRESHOLD 1.0e-3
  &END
&END GLOBAL
# Energy & forces calculation
&FORCE_EVAL
  # Electronic structure
  METHOD qs
  STRESS_TENSOR none
  # DFT settings
  &DFT
    # Basis set & pseudopotentials
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    # Charge & multiplicity
    CHARGE 1
    MULTIPLICITY 2
    SPIN_POLARIZED .true.
    # Realspace multi-grids
    &MGRID
      CUTOFF 250.0
      REL_CUTOFF 50.0
    &END MGRID
    # QuickStep solver setting
    &QS
      EPS_DEFAULT 1.0e-8
      EXTRAPOLATION ps
      EXTRAPOLATION_ORDER 3
    &END QS
    # SCF procedure
    &SCF
      MAX_SCF 25
      SCF_GUESS atomic
      EPS_SCF 1.0e-5
      ADDED_MOS 2
      &DIAGONALIZATION
        ALGORITHM standard
      &END DIAGONALIZATION
      &PRINT
        &RESTART off
        &END
      &END
    &END SCF
    # Exchange-correlation functional
    &XC
      &XC_FUNCTIONAL pbe
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  # Electronic coupling
  &PROPERTIES
    &ET_COUPLING
      # POD method
      &PROJECTION
        # Donor
        &BLOCK
          ATOMS  1  2  3  4  5  6  7  8  9
          NELECTRON 26
        &END BLOCK
        # Acceptor
        &BLOCK
          ATOMS 10 11 12 13 14 15 16 17 18
          NELECTRON 12
        &END BLOCK
      &END PROJECTION
    &END ET_COUPLING
  &END PROPERTIES
  # System description
  &SUBSYS
    # Cell vectors [A]
    &CELL
      ABC 10.000 10.000 10.000
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xyz
    &END CELL
    # Coordinates [A]
    &COORD
 C         0.0003256473      -1.9999999997       0.0013249932
 C         0.0014092865      -1.9999999814       1.4364437174
 C         1.3010935359      -2.0000000399      -0.3746548503
 O         2.1180971120      -2.0000001350       0.7256793380
 C         1.3009254062      -2.0000000075       1.8226286834
 H        -0.8548137767      -1.9999999764       2.0878200637
 H        -0.8549106042      -2.0000000060      -0.6513387652
 H         1.7990961550      -2.0000000098      -1.3264183895
 H         1.7926849519      -2.0000000206       2.7776640546
 C         0.0003256473       2.0000000003       0.0013249932
 C         0.0014092865       2.0000000186       1.4364437174
 C         1.3010935359       1.9999999601      -0.3746548503
 O         2.1180971120       1.9999998650       0.7256793380
 C         1.3009254062       1.9999999925       1.8226286834
 H        -0.8548137767       2.0000000236       2.0878200637
 H        -0.8549106042       1.9999999940      -0.6513387652
 H         1.7990961550       1.9999999902      -1.3264183895
 H         1.7926849519       1.9999999794       2.7776640546
    &END COORD
    # Atomic types
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
