| Both sides previous revision Previous revision | |
| spin-orbit-coupling [2025/07/23 06:43] – Fix section nesting koehnrobert | spin-orbit-coupling [2025/07/23 06:54] (current) – Document HDF5 dump support koehnrobert |
|---|
| * **''HLSTRANS''** This option determines whether a SO matrix calculation should be performed in the not spin-symmetry adapted basis set (''HLSTRANS=0''), in the spin-symmetry adapted basis set (''HLSTRANS=1'', default) or with both basis sets (''HLSTRANS=2''). At present, symmetry adaption can only be performed for triplet states, where the following notation is used to indicate the symmetry adapted spin functions: $|S,M_S\rangle_+ = \frac{1}{\sqrt{2}} (|S,M_S\rangle + |S,-M_S\rangle)$, $|S,M_S\rangle_- = \frac{1}{\sqrt{2}} (|S,M_S\rangle - |S,-M_S\rangle)$. If only singlet and triplet states are considered, the spin-orbit matrix is blocked according to double-group symmetry and the eigenvalues for each each block are printed separately. In all other cases the ''HLSTRANS'' option is ignored. | * **''HLSTRANS''** This option determines whether a SO matrix calculation should be performed in the not spin-symmetry adapted basis set (''HLSTRANS=0''), in the spin-symmetry adapted basis set (''HLSTRANS=1'', default) or with both basis sets (''HLSTRANS=2''). At present, symmetry adaption can only be performed for triplet states, where the following notation is used to indicate the symmetry adapted spin functions: $|S,M_S\rangle_+ = \frac{1}{\sqrt{2}} (|S,M_S\rangle + |S,-M_S\rangle)$, $|S,M_S\rangle_- = \frac{1}{\sqrt{2}} (|S,M_S\rangle - |S,-M_S\rangle)$. If only singlet and triplet states are considered, the spin-orbit matrix is blocked according to double-group symmetry and the eigenvalues for each each block are printed separately. In all other cases the ''HLSTRANS'' option is ignored. |
| * **''MATEL''** If the entire SO matrix is calculated using ''HLSMAT'', the individual matrix elements are normally not shown. When the option ''MATEL=1'' is given, the individual matrix elements and the contributions of the internal and external configuration classes are printed. | * **''MATEL''** If the entire SO matrix is calculated using ''HLSMAT'', the individual matrix elements are normally not shown. When the option ''MATEL=1'' is given, the individual matrix elements and the contributions of the internal and external configuration classes are printed. |
| | |
| | ===== Data dump ===== |
| | |
| | The data from the SO-CI calculation (SO-CI matrix, property matrices, energies, etc.) can be exported (dumped) to a file (for external post-processing). |
| | |
| | ''DUMP'',format,file |
| | |
| | where format is one of |
| | |
| | * ''HDF5'' - Exports the data into a HDF5 file. Note: This is **only supported if Molpro has been compiled with enabled HDF5 support** (by default support is disabled!) |
| | |
| | and file is the name of the file the data will be written to. |
| |
| ===== Examples ===== | ===== Examples ===== |