The following input gives a complete frequency run.
start Sn10P2_1SiPBE0
memory stack 1200 mb heap 100 mb global 3650 mb noverify
charge 0
geometry units angstrom #noautoz noautosym
Sn 0.26925119 1.31076216 1.34259267
Sn 1.57791812 -0.72646357 -0.78694794
Sn -0.31621535 -1.76669855 1.51215804
Sn -2.60153299 -1.06867122 -0.61711425
Sn -2.09472757 1.92404765 -0.88224526
Sn -0.92864827 0.03956535 -2.89486175
Sn -2.39715028 0.52585329 1.90018541
Sn -0.32598565 -2.74446405 -1.43359287
Sn 2.63361744 -0.31579865 2.21931902
Sn 2.87506804 2.35376327 0.01632841
P 3.89433998 -0.01255075 0.01213677
P 0.58277208 1.63770465 -1.28199310
end
basis spherical
* library def2-tzvpp
end
ecp
Sn library def2-ecp
end
dft
vectors input atomic output dft.movecs
xc pbe0
direct grid fine
mult 1
smear
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 45 energy 1d-9
iterations 750
end
driver
tight
end
set quickguess t
task dft optimize
task dft freq
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