示例:mössbauerx2c:hg化合物

Download Hg_Mossbauer_X2C.run

#! /bin/sh

# This example uses the relativistic spin-orbit coupled X2C method. By default
# in ADF the electron density at the nuclei is calculated, no input key is
# required. The electron density at the nuclei could be used for the
# interpretation of isomer shifts in Mossbauer spectroscopy. Typically one needs
# to perform a fit of the experimentally measured isomer shifts versus the
# calculated electron densities. The absolute electron density at a nucleus
# heavily depends on the accuracy of the basis set in the core region of this
# nucleus, especially if relativistic effects are included. Important is to use
# the same basis set, same exchange correlation functional, same numerical
# accuracy, if electron densities at nuclei in different molecules are compared.
# For the calculation of Mossbauer qadrupole splittings the key QTENS is
# required This example calculates the compounds Hg, HgF, HgF2, HgF4, and HgCl2.


$ADFBIN/adf <<eor
ATOMS
 Hg 0 0 0
END
Basis
Type ZORA/DZ
Core None
End
nuclearmodel gaussian
exactdensity
numericalquality good
relativistic spinorbit X2C
eor
rm TAPE21 logfile


$ADFBIN/adf <<eor
ATOMS
 Hg 0 0 0
 F  0 0 2.007
END
Basis
Type ZORA/DZ
Core None
End
unrestricted
nuclearmodel gaussian
symmetry nosym
noncollinear
exactdensity
numericalquality good
relativistic spinorbit X2C
qtens
eor
rm TAPE21 logfile


$ADFBIN/adf <<eor
ATOMS
 Hg 0 0  0
 F  0 0  1.914
 F  0 0 -1.914
END
Basis
Type ZORA/DZ
Core None
End
nuclearmodel gaussian
exactdensity
numericalquality good
relativistic spinorbit X2C
qtens
eor
rm TAPE21 logfile


$ADFBIN/adf <<eor
ATOMS
 Hg  0     0     0
 F   0    -1.885 0
 F   0     1.885 0
 F  -1.885 0     0
 F   1.885 0     0
END
Basis
Type ZORA/DZ
Core None
End
nuclearmodel gaussian
exactdensity
numericalquality good
relativistic spinorbit X2C
qtens
eor
rm TAPE21 logfile


$ADFBIN/adf <<eor
ATOMS
 Hg 0 0  0
 Cl 0 0  2.252
 Cl 0 0 -2.252
END
Basis
Type ZORA/DZ
Core None
End
nuclearmodel gaussian
exactdensity
numericalquality good
relativistic spinorbit X2C
qtens
eor
rm TAPE21 logfile