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molecular_geometry [2025/06/03 07:34] – replace dead link with link to xsd maymolecular_geometry [2025/07/21 09:03] (current) – peterk
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   * **''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
 +
 +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.
  
 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.