Example: Water-MeOH - DODSCAN

Download Water_MeOH_DODSCAN.run

#! /bin/sh

"$ADFBIN/adf" <<eor

! Calculation on the bonding energy of the Water-methanol dimer using
! the meta-hybrid based, dispersion corrected double-hybrid functional
! DOD-SCAN. 
! the AO-based algorithm is employed here, 8 numerical quadrature points
! are used for the numerical Laplace transform. For the MP2 calculation only,
! a VERYGOOD fitset is used, while the SCF is carried out using the default 
! numerical settings. 

Basis
  Core None
  Type DZP
  createoutput NONE
end

XC
  DOUBLEHYBRID DODSCAN
end

MP2
   Formalism LT
   nLaplace 8
   FitSetQuality VeryGood  
END

atoms
      1         O     -0.525330     -0.050971     -0.314517 
      2         H     -0.942007      0.747902      0.011253 
      3         H      0.403697      0.059786     -0.073568 
      4         O      2.316633      0.045501      0.071858 
      5         H      2.684616     -0.526577      0.749387 
      6         C      2.781638     -0.426129     -1.190301 
      7         H      2.350821      0.224965     -1.943415 
      8         H      3.867602     -0.375336     -1.264613 
      9         H      2.453296     -1.445999     -1.389381 
end

noprint logfile
eor