#! /bin/sh
# This example calculates the ESR A-tensor and g-tensor of PdH, using the X2C
# and RA-X2C relativistic methods. Four calculations are performed:
# - Scalar relativistic X2C open shell spin-restricted
# - Scalar relativistic RA-X2C open shell spin-restricted
# - Spin-Orbit relativistic X2C spin-unrestricted collinear
# - Spin-Orbit relativistic RA-X2C spin-unrestricted collinear
# The spin-orbit coupled spin-unrestricted calculation is performed using the
# collinear approximation, symmetry NOSYM is required in that case. A finite
# nucleus is used, which will be important for the calculated A-tensor,
# especially for heavy nuclei.
# == Scalar relativistic X2C open shell spin-restricted ==
AMS_JOBNAME=X2C_SR $AMSBIN/ams <<eor
System
atoms
Pd 0 0 0
H 0 0 1.529
end
end
Task SinglePoint
Engine ADF
esr
end
basis
core None
type QZ4P
end
nuclearmodel gaussian
relativity
level scalar
formalism X2C
end
spinpolarization 1
unrestricted
EndEngine
eor
# == Scalar relativistic RA-X2C open shell spin-restricted ==
AMS_JOBNAME=RAX2C_SR $AMSBIN/ams <<eor
System
atoms
Pd 0 0 0
H 0 0 1.529
end
end
Task SinglePoint
Engine ADF
esr
end
basis
core None
type QZ4P
end
nuclearmodel gaussian
relativity
level scalar
formalism RA-X2C
end
spinpolarization 1
unrestricted
EndEngine
eor
# == Spin-Orbit relativistic X2C spin-unrestricted collinear ==
AMS_JOBNAME=X2C_SO $AMSBIN/ams <<eor
System
atoms
Pd 0 0 0
H 0 0 1.529
end
end
Task SinglePoint
Engine ADF
esr
end
basis
core None
type QZ4P
end
nuclearmodel gaussian
relativity
level spin-orbit
formalism X2C
SpinOrbitMagnetization collinear
end
symmetry nosym
unrestricted
EndEngine
eor
# == Spin-Orbit relativistic RA-X2C spin-unrestricted collinear ==
AMS_JOBNAME=RAX2C_SO $AMSBIN/ams <<eor
System
atoms
Pd 0 0 0
H 0 0 1.529
end
end
Task SinglePoint
Engine ADF
esr
end
basis
core None
type QZ4P
end
nuclearmodel gaussian
relativity
level spin-orbit
formalism RA-X2C
SpinOrbitMagnetization collinear
end
symmetry nosym
unrestricted
EndEngine
eor