Hi all,<div><br /></div><div>I am modelling the adsorption of hydrogen isotopes on alumina. Hydrogen splits up as ortho and para hydrogen on alumina surface.</div><div><br /></div><div>In case of D2, we can change the mass 2 in &COORD.</div><div><br /></div><div>But how to model ortho and para hydrogen with different nuclear spins?</div><div><br /></div><div>&FORCE_EVAL<br />   METHOD  QS<br />   &DFT<br />     BASIS_SET_FILE_NAME BASIS_MOLOPT<br />     POTENTIAL_FILE_NAME GTH_POTENTIALS<br />     UKS  T<br />    &PRINT<br />      &MOMENTS<br />      &END<br />    &END<br />     <br />     &SCF<br />       MAX_SCF  100<br />       EPS_SCF    1.0E-8<br />       SCF_GUESS  RESTART<br />       &OT  T<br />         MINIMIZER  CG<br />         PRECONDITIONER  FULL_SINGLE_INVERSE<br />       &END OT<br />       &OUTER_SCF  T<br />         EPS_SCF     1.0E-08<br />         MAX_SCF  30<br />       &END OUTER_SCF<br />     &END SCF<br />     &MGRID<br />       NGRIDS  4<br />       CUTOFF      480<br />       REL_CUTOFF    60<br />     &END MGRID<br />     &XC<br />       DENSITY_CUTOFF     1.0000000000000000E-10<br />       GRADIENT_CUTOFF     1.0000000000000000E-10<br />       TAU_CUTOFF     1.0000000000000000E-10<br />       &XC_GRID<br />         XC_SMOOTH_RHO  NN50<br />         XC_DERIV  SPLINE3<br />       &END XC_GRID<br />       &XC_FUNCTIONAL  NO_SHORTCUT<br />         &PBE  T<br />         &END PBE<br />       &END XC_FUNCTIONAL<br />       &VDW_POTENTIAL<br />         DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br />         &PAIR_POTENTIAL<br />           TYPE DFTD3<br />           PARAMETER_FILE_NAME dftd3.dat<br />           REFERENCE_FUNCTIONAL PBE<br />         &END PAIR_POTENTIAL<br />       &END VDW_POTENTIAL<br />     &END XC<br />     &POISSON<br />       POISSON_SOLVER  MT<br />       PERIODIC  NONE<br />     &END POISSON<br />   &END DFT<br /> &SUBSYS<br /> &CELL<br /> ABC 20 20 20<br /> &END CELL<br />&COORD<br />H         0.0000000000        0.0000000000        1.7443646495<br />H         0.0000000000        0.0000000000        0.9928013112<br />&END COORD<br /><br />  &KIND H<br />  BASIS_SET DZVP-MOLOPT-GTH<br />  MASS 2<br />  POTENTIAL GTH-PBE-q1<br />  &END KIND<br /><br /> &END SUBSYS<br />&END FORCE_EVAL<br />&GLOBAL<br /> PROJECT D2<br /> RUN_TYPE VIBRATIONAL_ANALYSIS<br /># RUN_TYPE ENERGY<br /> PRINT_LEVEL LOW<br />&END GLOBAL<br />    <br />  &PRINT<br />      &PROGRAM_RUN_INFO ON<br />      &END<br />  &END PRINT<br />&END VIBRATIONAL_ANALYSIS</div><div><br /></div><div>I will be very thankful to your insights on this problem.</div><div><br /></div><div>Thanking you.<br />   <br /></div>

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