Example: Single point MP2¶
#! /bin/sh
# spin-restricted calculation on water, SOS-MP2
# AO-based algorithm, 6 laplace points
"$ADFBIN/adf" <<eor
Atoms
O -0.702196054 -0.056060256 0.009942262
H -1.022193224 0.846775782 -0.011488714
H 0.257521062 0.042121496 0.005218999
End
Basis
Type TZP
Core NONE
CreateOutput None
End
NumericalQuality Normal
XC
MP2
END
MP2
Formalism LT
nLaplace 6
END
NoPrint LOGFILE
save TAPE21
eor