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Dear All,
I am interested in the excited-state relaxation dynamics of _trans_-1,3,5-hexatriene as a model of the photoisomerization processes of longer polyenes. I set up a series of nonadiabatic m…
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When running the free surface and 2-D 90-degree chunk together, it seems as if the free surface is moving out from the bottom (east) boundary, by ~kms. This is surprising as density/temperature are co…
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Dear developers and users,
I have compiled Bagel recently (specifications below) and I noticed a sign inversion in CASPT2 and CASSCF NAC's when compared to the provided test set (test_force.cc). …
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Hello,
Thanks for this awesome piece of work! I am wondering if there is any suggestion for how to retrieve the entire abstract? RIght now I see a lot of broken sentences. Assume that I have proper …
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In my 2D simple model (a box), I have a buoyant rising stokes sphere, I want to track its location (Y-coordinate) at every time step and output it to a file. The way I tried is to put in a single pass…
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The way the depth is currently calculated in all the geometry models is after the first time step only correct if the free surface is not used. When the free surface is used, the topography is not acc…