Example: unrestricted MP2: Li¶
#! /bin/sh
# unrestricted MP2 calculation for Li
$AMSBIN/ams << eor
System
Atoms
Li 0.0000000000 0.0000000000 0.0000000000
End
End
task SinglePoint
Engine adf
SpinPolarization 1
Unrestricted Yes
basis
Core None
Type DZP
End
xc
mp2
End
EndEngine
eor