#! /bin/sh
# A relativistic geometry optimization with the ZORA formalism. Both a scalar
# relativistic geometry optimization, as well as a spin-orbit coupled
# relativistic geometry optimization are performed. Spin-orbit effects on the
# geometry are often not so large for closed shell molecules, but takes
# typically a factor 4 times as much as a scalar relativistic calculation.
AMS_JOBNAME=Au2_GO_scalar $AMSBIN/ams <<eor
System
atoms
Au 0.0 0.0 -1.250
Au 0.0 0.0 1.250
end
end
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=1E-4
End
Engine ADF
basis
type TZ2P
core Small
CreateOutput Yes
end
relativity
level scalar
formalism ZORA
end
xc
gga Becke Perdew
end
EndEngine
eor
AMS_JOBNAME=Au2_GO_spinorbit $AMSBIN/ams <<eor
System
atoms
Au 0.0 0.0 -1.250
Au 0.0 0.0 1.250
end
end
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=1E-4
End
Engine ADF
basis
type TZ2P
core Small
CreateOutput Yes
end
relativity
level spin-orbit
formalism ZORA
end
EndEngine
eor