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| dump_density_or_orbital_values_cube [2023/04/05 08:44] – Fix https://github.com/molpro/molpro/issues/3488 peterk | dump_density_or_orbital_values_cube [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| //$<$orbital-list$>$// is a list of one or more orbital numbers of the form //number.symmetry// or keywords chosen from ''HOMO'', ''LUMO'', ''OCC'' (all occupied orbitals), ''ALL''. If nothing is specified, the default is ''HOMO''. //$<$orbital-source$>$// may be a record number containing the required density, and may contain further qualification, such as set number, in the usual way. By default, the last computed orbitals are taken. | //$<$orbital-list$>$// is a list of one or more orbital numbers of the form //number.symmetry// or keywords chosen from ''HOMO'', ''LUMO'', ''OCC'' (all occupied orbitals), ''ALL''. If nothing is specified, the default is ''HOMO''. //$<$orbital-source$>$// may be a record number containing the required density, and may contain further qualification, such as set number, in the usual way. By default, the last computed orbitals are taken. |
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| Note that the CUBE file format precludes simultaneous orbital and density dumps, but that this may be achieved in the GOPENMOL format (see [[Calculate grids for visualization in gOpenMol]]). | Note that the CUBE file format precludes simultaneous orbital and density dumps. |
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| ===== AXIS — direction of grid axes ===== | ===== AXIS — direction of grid axes ===== |