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# Example to show how to perform the dkh scalar relativistic corrections in PySCF | ||
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from pyscf import gto, scf | ||
from mrh.my_pyscf.dkh import dkh | ||
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mol = gto.Mole(atom='''Ne 0 0 0''',basis='cc-pvdz-dk',verbose=3) | ||
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# Scalar Relativisitc Effects | ||
# dkhord = 2 or 3 or 4 | ||
# Default c(speed of light) used in PySCF is different from other softwares. | ||
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mfdkh = scf.RHF(mol) | ||
mfdkh.get_hcore = lambda *args: dkh(mol,dkhord=2) | ||
mfdkh.kernel() | ||
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