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| molecular_geometry [2025/02/17 06:37] – molden: recommend to use subcommand orbital doll | molecular_geometry [2025/07/21 09:03] (current) – peterk |
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| If //style// is ''XML'', a dump of the current state is written, including variables, geometry, basis set, latest orbitals. The file format is well-formed XML, according to the\\ | If //style// is ''XML'', a dump of the current state is written, including variables, geometry, basis set, latest orbitals. The file format is well-formed XML, according to the\\ |
| https://www.molpro.net/schema/molpro-output.html schema. In this case, additional options can be given: | https://www.molpro.net/schema/molpro-output.xsd schema. In this case, additional options can be given: |
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| * **''INDEX'',//n//** Insert an ''%%index=“n”%%'' attribute into the ''%%<molecule>%%'' node that is produced. | * **''INDEX'',//n//** Insert an ''%%index=“n”%%'' attribute into the ''%%<molecule>%%'' node that is produced. |
| * **''NOFREQUENCIES''** Skip output of normal modes | * **''NOFREQUENCIES''** Skip output of normal modes |
| * **''NOORBITALS''** Skip output of molecular orbitals | * **''NOORBITALS''** Skip output of molecular orbitals |
| * **''SKIPVIRT''** Skip output of virtual molecular orbitals | * **''NOSKIPVIRT''** Include virtual, as well as occupied, molecular orbitals |
| * **''NOBASIS''** Skip output of basis set specification | * **''NOBASIS''** Skip output of basis set specification |
| * **''NOVARIABLES''** Skip output of Molpro variables | * **''NOVARIABLES''** Skip output of Molpro variables |
| * **''KEEPSPH''** Express orbitals in terms of spherical-harmonic functions rather than converting to cartesian | * **''KEEPSPH''** Express orbitals in terms of spherical-harmonic functions rather than converting to cartesian |
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| | If //style// is ''TREXIO'', then the geometry and orbitals are written to a [[https://github.com//trex-coe/trexio|TREXIO]] file. As with ''XML'', the orbitals can be controlled or omitted using the ''NOORBITALS'' and ''NOSKIPVIRT'' options. |
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| If //style// is of the form ''%%BABEL/%%''//format//, then, where possible, the external shell command ''obabel'' will be used to convert the geometry to any format supported by the [[http://openbabel.org|OpenBabel]] package. For the possible values of //format//, see [[http://openbabel.org/docs/current/FileFormats/Overview.html|OpenBabel’s documentation]]. If ''obabel'' is not installed on the system, then nothing happens. | If //style// is of the form ''%%BABEL/%%''//format//, then, where possible, the external shell command ''obabel'' will be used to convert the geometry to any format supported by the [[http://openbabel.org|OpenBabel]] package. For the possible values of //format//, see [[http://openbabel.org/docs/current/FileFormats/Overview.html|OpenBabel’s documentation]]. If ''obabel'' is not installed on the system, then nothing happens. |