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51 lines
601 B
Text
51 lines
601 B
Text
title "dplot testing"
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echo
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start dplot
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memory 90 mb
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geometry units au
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Be 0 0 0
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end
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basis
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Be library 6-31g*
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end
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scf
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vectors output ttt.movecs
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end
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task scf energy
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dplot
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vectors ttt.movecs
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title HOMO
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limitXYZ
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-3.0 3.0 10
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-3.0 3.0 10
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-3.0 3.0 10
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spin total
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gaussian
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output lumo.cube
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end
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task dplot
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pspw
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simulation_cell
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ngrid 16 16 16
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boundary_conditions aperiodic
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SC 20.0
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end
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end
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set nwpw:minimizer 2
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task pspw energy
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pspw
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dplot
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density total total.cube
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orbital 1 orb1.cube
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end
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end
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task pspw pspw_dplot
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