root / src / TODO @ 12
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# This small file lists all I would like to do in Opt'n Path... |
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- optimizing TS |
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- redundant coordinates |
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- different coordinates set for geom opt and path interpolation |
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- reduced coordinates set: the path is interpolated in a reduced set, while all other coordinates are relaxed at each step |
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- constraints |
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- add a reactive force field to pre-optimize the path |
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- add other codes: CP2K; DFTB+, GAMESS... |
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- couple it to a graphical interface |
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- change the input to a 'fdf like' one more flexible |
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- add some block for the geometries and other stuff so that one can put what |
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he wants in the order he wants :) |
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- not directly in Opt'n Path, but create a small tool that could help reordering the atoms between two geometries |