Building Molecules
The first step in running a calculation is to create a molecule:
- Build Molecule: Description of WebMO Build Molecule page
WebMO 3-D Editor
The main tool for creating molecules if the WebMO 3-D editor:
- WebMO Editor: A detailed description of the 3-D WebMO editor
- Selections: Working with groups of atoms
- Cleanup: Adding H's and idealizing molecular structure
- Preferences: Specifying WebMO editor preferences
- Fragments: Using Pre-defined groups of atoms
- Layers: Defining sets of atoms for use within a calculation
- Coordinate Scanning (Pro): Defining coordinates which should be scanned during a calculation
Other Editors
Other tools exist for inputing or defining molecular structures
- Line Editor: 2-D line structure editor
- Z-Matrix Editor (Pro): Define order and connectivity with a Z-matrix
- Cartesian Editor (Pro): Define atom positions in Cartesian coordinates
- PBC Editor (Pro): Define the unit cell of a repeating structure
Importing Molecules
- Importing Molecules: Import srtuctures from a variety of sources