Example: Single point MP2¶
#! /bin/sh
# spin-restricted calculation on water, SOS-MP2
# AO-based algorithm, 6 imaginary time points
$AMSBIN/ams <<eor
System
symmetrize
atoms
O -0.702196054 -0.056060256 0.009942262
H -1.022193224 0.846775782 -0.011488714
H 0.257521062 0.042121496 0.005218999
End
End
Symmetry
SymmetrizeTolerance 0.001
End
Task SinglePoint
Engine ADF
Basis
core None
type TZP
End
XC
MP2
EmpiricalScaling SOS
End
MBPT nTime=6
EndEngine
eor