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update
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2 changed files with 1474 additions and 1473 deletions
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@ -1,8 +1,9 @@
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echo
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set int:cando_txs f
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start au2-sarc-zora-mp
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geometry noautoz units angstrom
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geometry
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Au 0.00000000 0.00000000 -1.25
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Au 0.00000000 0.00000000 1.25
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end
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@ -104,15 +105,11 @@ Au F
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0.3738410000 1.0000000
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end
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set dft:no_prune T
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set dft:job_grid_acc 1d-20
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set dft:tol_rho 1d-30
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dft
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grid lebedev Au 350 10
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grid fine
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xc b3lyp
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maxiter 100
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tolerances tight
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convergence energy 1d-8
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end
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driver
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