Example: ESR, X2C and RA-X2C: PdH¶

#! /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
# nucleaus is used, which will be important for the calculated A-tensor,
# especially for heavy nuclei.

# == Scalar relativistic X2C open shell spin-restricted ==

$ADFBIN/adf <<eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
 Type QZ4P
 Core None
End
esr
end
nuclearmodel gaussian
unrestricted
charge 0 1
relativistic scalar X2C
eor
rm TAPE21 logfile

# == Scalar relativistic RA-X2C open shell spin-restricted ==

$ADFBIN/adf <<eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
 Type QZ4P
 Core None
End
esr
end
nuclearmodel gaussian
unrestricted
charge 0 1
relativistic scalar RA-X2C
eor
rm TAPE21 logfile

# == Spin-Orbit relativistic X2C spin-unrestricted collinear ==

$ADFBIN/adf <<eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
 Type QZ4P
 Core None
End
esr
end
nuclearmodel gaussian
unrestricted
symmetry nosym
collinear
relativistic spinorbit X2C
eor
rm TAPE21 logfile

# == Spin-Orbit relativistic RA-X2C spin-unrestricted collinear ==

$ADFBIN/adf <<eor
ATOMS
 Pd 0 0 0
 H  0 0 1.529
END
Basis
 Type QZ4P
 Core None
End
esr
end
nuclearmodel gaussian
unrestricted
symmetry nosym
collinear
relativistic spinorbit RA-X2C
eor
rm TAPE21 logfile