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| molecular_geometry [2024/07/12 08:37] – external edit 127.0.0.1 | molecular_geometry [2025/02/17 06:37] (current) – molden: recommend to use subcommand orbital doll |
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| //file// specifies a file name to which the data is written; if blank, the data is written to the output stream. If //status// is omitted or set to ''NEW'', any old contents of the file are destroyed; otherwise the file is appended. | //file// specifies a file name to which the data is written; if blank, the data is written to the output stream. If //status// is omitted or set to ''NEW'', any old contents of the file are destroyed; otherwise the file is appended. |
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| A subcommand ''ORBITAL'' can be given, using the syntax given in section [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|selecting orbitals and density matrices (ORBITAL, DENSITY)]], to specify a set of orbitals other than the default, latest set. | A subcommand ''ORBITAL'' can be given, using the syntax given in section [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|selecting orbitals and density matrices (ORBITAL, DENSITY)]], to specify a set of orbitals other than the default. Using this keyword is recommended if several orbitals sets are computed with one input file, and especially necessary when orbitals such as natural orbitals from CCSD shall be exported. |
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| ==== Visualization of results using Molden ==== | ==== Visualization of results using Molden ==== |