#! /bin/sh
# Normally the nucleus is approximated as a point charge. However we can change
# this to a finite size. Properties that might be affected are EFG, and the
# A-tensor. For such calculations one needs to crank up the precision and also
# use a relativistic Hamiltonian.
# == First run: NuclarModel PointCharge ==
AMS_JOBNAME=PointCharge $AMSBIN/ams <<eor
Task SinglePoint
System
lattice
30.0 0.0 0.0
End
Atoms
Au 0.000000 0.000000 0.000000
End
End
Engine Band
NuclearModel PointCharge
Efg
Enabled True
End
Atensor
Enabled True
End
Unrestricted
Relativity
Level Scalar
End
PropertiesAtNuclei
rho
rho(deformation/scf)
vxc[rho(fit)]
rho(fit)
v(coulomb)
End
RadialDefaults
nr 10000
End
NumericalQuality Good
Basis
Type TZ2P
Core None
End
XC
gga PBE
END
EndEngine
eor
# == Second run: NuclearModel Gaussian ==
AMS_JOBNAME=Gaussian $AMSBIN/ams <<eor
Task SinglePoint
System
lattice
30.0 0.0 0.0
End
Atoms
Au 0.000000 0.000000 0.000000
End
End
Engine Band
NuclearModel Gaussian
Efg
Enabled True
End
Atensor
Enabled True
End
Unrestricted
Relativity
Level Scalar
End
PropertiesAtNuclei
rho
rho(deformation/scf)
vxc[rho(fit)]
rho(fit)
v(coulomb)
End
RadialDefaults
nr 10000
End
NumericalQuality Good
Basis
Type TZ2P
Core None
End
XC
gga PBE
END
EndEngine
eor