Example: ESR, X2C and RA-X2C: PdH¶

Download PdH_ESR_X2C.run

#! /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