ms_gui_dmol3_optimize_current
Queue a DMol3 geometry optimization on the current GUI document and organize calculation outputs under a dedicated folder.
Instructions
Queue a DMol3 GeometryOptimization on the current GUI document and organize calculation outputs under a dedicated calculation name/folder.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cores | No | ||
| charge | No | ||
| quality | No | Medium | |
| exportFile | No | ||
| theoryLevel | No | GGA | |
| documentName | No | ||
| extraSettings | No | ||
| resultDocument | No | dmol3_optimized.xsd | |
| calculationName | No | DMol3_GeometryOptimization |