H3Op.inp

@set COORD_FILE_NAME WATER27structures/H3Op.xyz
@set LSD 0
@set CHARGE 1
@set EPS_SCF 1.0E-04
&FORCE_EVAL
  &DFT 
	@if ${LSD} == 1
    LSD
        @endif 
	CHARGE ${CHARGE}
    &QS
      METHOD SCPTB
      &SCPTB
        DISPERSION .TRUE.
        DISPERSION_PARAMETER_FILE dftd3.dat
        DO_EWALD .FALSE.
        DO_SCP .FALSE.
        PARAMETER_FILE_NAME para.xml 
        STO_NG 6
      &END SCPTB
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 30
	&OT
	MINIMIZER DIIS
	PRECONDITIONER FULL_ALL
	&END OT      
      &OUTER_SCF 
#        TYPE SCP
        EPS_SCF ${EPS_SCF}
        MAX_SCF 20
      &END OUTER_SCF 
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 30.0 30.0 30.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
        COORD_FILE_NAME ${COORD_FILE_NAME}
        COORD_FILE_FORMAT XYZ
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT ${COORD_FILE_NAME}
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW   
&END GLOBAL