[CP2K-user] [CP2K:20690] How to model ortho and para hydorgen in cp2k

[gayathri devi]

Hi all,

I am modelling the adsorption of hydrogen isotopes on alumina. Hydrogen 
splits up as ortho and para hydrogen on alumina surface.

In case of D2, we can change the mass 2 in &COORD.

But how to model ortho and para hydrogen with different nuclear spins?

&FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME GTH_POTENTIALS
     UKS  T
    &PRINT
      &MOMENTS
      &END
    &END
     
     &SCF
       MAX_SCF  100
       EPS_SCF    1.0E-8
       SCF_GUESS  RESTART
       &OT  T
         MINIMIZER  CG
         PRECONDITIONER  FULL_SINGLE_INVERSE
       &END OT
       &OUTER_SCF  T
         EPS_SCF     1.0E-08
         MAX_SCF  30
       &END OUTER_SCF
     &END SCF
     &MGRID
       NGRIDS  4
       CUTOFF      480
       REL_CUTOFF    60
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_SMOOTH_RHO  NN50
         XC_DERIV  SPLINE3
       &END XC_GRID
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE DFTD3
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL PBE
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
     &POISSON
       POISSON_SOLVER  MT
       PERIODIC  NONE
     &END POISSON
   &END DFT
 &SUBSYS
 &CELL
 ABC 20 20 20
 &END CELL
&COORD
H         0.0000000000        0.0000000000        1.7443646495
H         0.0000000000        0.0000000000        0.9928013112
&END COORD

  &KIND H
  BASIS_SET DZVP-MOLOPT-GTH
  MASS 2
  POTENTIAL GTH-PBE-q1
  &END KIND

 &END SUBSYS
&END FORCE_EVAL
&GLOBAL
 PROJECT D2
 RUN_TYPE VIBRATIONAL_ANALYSIS
# RUN_TYPE ENERGY
 PRINT_LEVEL LOW
&END GLOBAL
    
  &PRINT
      &PROGRAM_RUN_INFO ON
      &END
  &END PRINT
&END VIBRATIONAL_ANALYSIS

I will be very thankful to your insights on this problem.

Thanking you.
   

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