hyperfine zora coupling test with zno

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Edoardo Apra 2017-03-02 01:23:14 +00:00
parent c722a74e89
commit 55b1396723
2 changed files with 1905 additions and 0 deletions

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echo
start dft_zorahyperf_zno
title dft_zorahyperf_zno
start zno_g
geometry
zn 0. 0. 0.
o 0. 0. 2.5
end
BASIS "ao basis" spherical
* library def2-svp
end
charge 0
dft
odft
mult 3
xc pbe0
grid fine
convergence energy 1d-8
end
task dft
relativistic
zora on
zora:cutoff_NMR 1d-8
zora:cutoff 1d-30
end
property
hyperfine 1 1
gshift
end
task dft property

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