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| molecular_geometry [2025/12/19 21:26] – [Z-matrix input] peterk | molecular_geometry [2026/03/26 09:56] (current) – put;nocompress peterk |
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| * **''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 |
| | * **''NOCOMPRESS''** By default the orbitals are stored with lossy compression (approximately 32-bit precision) on a separate binary sidecar file. This option forces instead the full writing of the orbitals in ASCII to the xml stream |
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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. | 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. |