Example: RPASOX@PBE0 calculation: H2O¶
#! /bin/sh
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
O 2.220871067 0.026716792 0.000620476
H 2.597492682 -0.411663274 0.766744858
H 2.593135384 -0.449496183 -0.744782026
End
Symmetrize Yes
End
task SinglePoint
Engine adf
symmetry nosym
Basis
Core None
Type TZ2P
end
NumericalQuality GOOD
Relativity
Level None
End
XC
hybrid pbe0
RPASOX
end
EndEngine
eor