[CP2K-user] [CP2K:20696] How to model ortho and para hydorgen in cp2k

[Jürg Hutter]

Hi

no direct method is available in CP2K to this type of simulations.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of gayathri devi <gayathrideviv127 at gmail.com>
Sent: Wednesday, September 11, 2024 12:40 PM
To: cp2k
Subject: [CP2K:20690] How to model ortho and para hydorgen in cp2k

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.


--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2197986b-ac56-4691-876e-6858c49a4afan%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/2197986b-ac56-4691-876e-6858c49a4afan%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759874EF1BBA1FA7E133D0C9F642%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.