#!/bin/sh
# Optimization and frequencies for scalar relativistic ZORA
AMS_JOBNAME=SR_GO $AMSBIN/ams <<eor
System
atoms
U 0.00000 0.00000 0.00000
F 2.00000 0.00000 0.00000
F -2.00000 0.00000 0.00000
F 0.00000 2.00000 0.00000
F 0.00000 -2.00000 0.00000
F 0.00000 0.00000 2.00000
F 0.00000 0.00000 -2.00000
end
end
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=1E-4
End
Engine ADF
title UF6 geometry optimization + freq: scalar ZORA
beckegrid quality=good
basis type=TZP
relativity
level scalar
formalism ZORA
end
EndEngine
eor
AMS_JOBNAME=SR_Freq $AMSBIN/ams <<eor
LoadSystem
File SR_GO.results/adf.rkf
End
Task SinglePoint
Properties
NormalModes Yes
End
LoadEngine SR_GO.results/adf.rkf
eor
# # Optimization and frequencies for spinorbit ZORA
AMS_JOBNAME=SO_GO $AMSBIN/ams <<eor
System
atoms
U 0.00000 0.00000 0.00000
F 2.00000 0.00000 0.00000
F -2.00000 0.00000 0.00000
F 0.00000 2.00000 0.00000
F 0.00000 -2.00000 0.00000
F 0.00000 0.00000 2.00000
F 0.00000 0.00000 -2.00000
end
end
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=1E-4
End
Engine ADF
title UF6 geometry optimization + freq: spinorbit ZORA
beckegrid quality=good
basis type=TZP
relativity
level spin-orbit
formalism ZORA
end
EndEngine
eor
AMS_JOBNAME=SO_Freq $AMSBIN/ams <<eor
LoadSystem
File SO_GO.results/adf.rkf
End
Task SinglePoint
Properties
NormalModes Yes
End
NormalModes
Displacements Symmetric
End
LoadEngine SO_GO.results/adf.rkf
eor