PBE_ts.inp 2.17 KB
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&GLOBAL
  PROJECT output_PBE_ts
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
 METHOD QS
 &DFT
 BASIS_SET_FILE_NAME BASIS_MOLOPT     
 POTENTIAL_FILE_NAME GTH_POTENTIALS  
 &PRINT
   &MO_CUBES          
    ADD_LAST SYMBOLIC
    NHOMO 5
    NLUMO 5
   &END MO_CUBES
 &END PRINT
 &MGRID
    CUTOFF 400
 &END MGRID
 CHARGE 0
 &POISSON
   PERIODIC NONE
   PSOLVER  WAVELET
 &END POISSON
 &QS
   METHOD GAPW                       !use gaussians and plane waves
 &END QS
    &SCF
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END
      SCF_GUESS RESTART
      EPS_SCF 5.0E-6
      MAX_SCF 50
       &OUTER_SCF
          EPS_SCF 1.0E-6
          MAX_SCF 500
       &END
    &END SCF
 &XC
   &XC_FUNCTIONAL PBE                !second order of DFT
   &END XC_FUNCTIONAL
 &END XC
 &END DFT
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION
  &END GRID_INFORMATION
  &PROGRAM_RUN_INFO
   &EACH
    GEO_OPT 1
   &END EACH
  &END PROGRAM_RUN_INFO
 &END PRINT

 &SUBSYS
   &CELL                         
     PERIODIC NONE                
     ABC 15 15 15               
   &END CELL
   &COORD                      
  O         8.9032129608        9.3745830914        9.0525205546
  C         9.8609284027       10.6759920837       10.0457624100
  C        11.0319812276        9.8807945923       10.1470867497
  H         8.2336288866        8.9324129403        9.6176159689
  H         9.1771724615       10.7851705894       10.8901323339
  H         9.7764660070       11.4567788980        9.2891902695
  H        11.8812807399       10.1162358264        9.5057571154
  H        11.2640746621        9.4127130317       11.1041995985
  H        10.0937061517        9.0932694467        9.4453939995
   &END COORD
   &TOPOLOGY
       &CENTER_COORDINATES
       &END
   &END TOPOLOGY
   &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
   &END KIND
   &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
   &END KIND
   &END SUBSYS
&END FORCE_EVAL