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42 lines
579 B
Text
42 lines
579 B
Text
title "GW Trifluoroacetamide"
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start
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echo
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memory 2000 mb
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geometry
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O 1.5154 1.1380 -0.0012
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N 1.4926 -1.1655 -0.0010
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C 0.9005 0.0760 0.0021
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H 2.5025 -1.2628 -0.0022
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H 0.9511 -2.0241 -0.0008
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end
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basis "ao basis" bse spherical
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* library cc-pvdz
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end
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basis "cd basis" bse spherical
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* library cc-pvdz-rifit
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end
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dft
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odft
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mult 2
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xc pbe0
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direct
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grid fine nodisk
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tolerances accCoul 12
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convergence energy 1d-8
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noprint "final vectors analysis"
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end
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gw
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method cdgw
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states alpha occ 5 vir 5
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states beta occ 5 vir 5
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end
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task dft gw
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