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