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
RPA SOSSX
end
EndEngine
eor