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Showing posts with label
tddft
.
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Showing posts with label
tddft
.
Show all posts
21 June 2012
198. Nwchem -- freeze core and tddft on benzene
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UPDATE: it's taken a while, but I've tested this on a large polyoxometalate cluster (>10 group 5/6 atoms and >30 oxygens) -- w...
06 June 2012
177. Jerry-rigging g09 UV/VIS spectra in gnuplot and/or octave
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EDIT: I had a nicer post with lots of figures before. Because I realised that the data is good enough to be included in a future paper we...
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