Example: Hartree-Fock: HI

Download HI_EFG.run

#! /bin/sh


# Example shows a calculation of the Resonance Raman spectrum (RRS) of HF. In
# this example the RRS is calculated from the geometrical derivatives of the
# frequency-dependent polarizability, including a finite lifetime.

# In the ADF input one then needs to include the subkey FREQUENCIES of the key
# GEOMETRY (numerical frequencies) and include the subkeys RAMAN and LIFETIME of
# the key AORESPONSE.


# == non-relativistic ==


$ADFBIN/adf  <<eor
Atoms
 H 0 0 0
 I 0 0 1.609
End

qtens

xc
 hartreefock
end

BeckeGrid
 Quality good
End

Basis
 Type ZORA/TZ2P
 Core None
End
eor

rm TAPE21 logfile


# == scalar relativistic ZORA ==


$ADFBIN/adf  <<eor
Atoms
 H 0 0 0
 I 0 0 1.609
End

qtens

xc
 hartreefock
end

Relativistic  Scalar ZORA

BeckeGrid
 Quality good
End

Basis
 Type TZ2P
 Core None
End
eor

rm TAPE21 logfile


# == Relativistic Spinorbit ZORA ==


$ADFBIN/adf  <<eor
Atoms
 H 0 0 0
 I 0 0 1.609
End

qtens

xc
 hartreefock
end

Relativistic Spinorbit ZORA

BeckeGrid
 Quality good
End

Basis
 Type TZ2P
 Core None
End
eor

rm TAPE21 logfile


# == Relativistic Spinorbit ZORA with no symmetry ==


$ADFBIN/adf  <<eor
Atoms
 H 0 0 0
 I 0 0 1.609
End

qtens

xc
 hartreefock
end

Relativistic Spinorbit ZORA
symmetry nosym

BeckeGrid
 Quality good
End

Basis
 Type TZ2P
 Core None
End
eor

rm TAPE21 logfile