Sparks
Please try the following input
memory stack 1750 mb heap 100 mb global 425 mb noverify
geometry
Sn 2.83057294 0.00000000 1.79084262
Sn 1.48326322 -2.28741950 0.38664881
Sn 2.53215310 0.00000000 -1.48542974
Sn 0.00000000 0.00000000 2.49952371
Sn 1.48326322 2.28741950 0.38664881
Cu 0.00000000 0.00000000 -0.10161326
Sn -2.83057294 0.00000000 1.79084262
Sn -1.48326322 -2.28741950 0.38664881
Sn 0.00000000 -1.59009764 -2.29900451
Sn 0.00000000 1.59009764 -2.29900451
Sn -1.48326322 2.28741950 0.38664881
Sn -2.53215310 0.00000000 -1.48542974
zcoord ; cvr_scaling 0.85d0 ;end
end
basis spherical
* library cc-pvtz-pp
end
ecp
* library cc-pvtz-pp
end
set tolguess 1d-3
dft
mult 2
xc pbe0
convergence energy 5d-9 damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
smear
grid fine
maxiter 999
end
driver
clear
tight
end
task dft optimize
set int:txs:limxmem 29379684
dft
grid Sn 750 18 Cu 400 18
end
task dft freq
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