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edoapra 2022-01-31 13:35:55 -08:00
parent 930377a368
commit 62a092d042
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2 changed files with 1474 additions and 1473 deletions

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@ -1,8 +1,9 @@
echo
set int:cando_txs f
start au2-sarc-zora-mp
geometry noautoz units angstrom
geometry
Au 0.00000000 0.00000000 -1.25
Au 0.00000000 0.00000000 1.25
end
@ -104,15 +105,11 @@ Au F
0.3738410000 1.0000000
end
set dft:no_prune T
set dft:job_grid_acc 1d-20
set dft:tol_rho 1d-30
dft
grid lebedev Au 350 10
grid fine
xc b3lyp
maxiter 100
tolerances tight
convergence energy 1d-8
end
driver

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