more libxc qas [ci skip]

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edoapra 2021-07-01 10:25:20 -07:00
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echo
start li2freq
charge 0
geometry
li 0 0 0
li 0 0 2.76296
end
basis "ao basis"
* library "6-311+G*"
end
dft
xc gga_x_mpw91
grid fine
convergence energy 1d-9
end
driver
clear
tight
end
task dft optimize
dft;grid xfine;end
task dft freq

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