Tip: How to plot many molecular orbitals?

1. calculate the orbitals and save them into, say, mo-*.xsf files
2. load a given orbital, e.g, xcrysden --xsf mo-1.xsf and produce a desired display
3. save display settings via File-->Save Current State, say, into state.xcrysden
4. execute the following script:

for xsf in mo-*.xsf; do
   xcrysden --xsf $xsf --script state.xcrysden --print ${xsf%.xsf}.png
done

The documentation of XCrySDen is available only in HTML format. For the beginners, it is strongly suggested to start with the Short introduction to XCrySDen (read at least subsection 1.3 Useful hints).

Here you can download XCrySDen documentation as tar-gzipped archive (xcrysden-doc.tgz, size: 7.5 MB).

• To start with ...
  • Installation instructions
     
  • Short introduction to XCrySDen
     
  • Description of XCrySDen's main window and menus (description of all menus with links to other useful documents)
     
  • Description of XCrySDen's command line options
     
• Description of interfaces to ab initio programs:
  • For CRYSTAL   (http://www.crystal.unito.it/)
     
  • For Quantum ESPRESSO   (http://www.quantum-espresso.org/)
     
  • For WIEN2k   (http://www.wien2k.at/)
     
  • External converting utilities
  • • xsfConvert   (for VASP and TB-LMTO-ASA)
    • Sies2xsf   (for SIESTA)
    • c2x (for several DFT codes)
    • check2xsf   (for CASTEP)
    • Cut3D (for ABINIT)
       
• Description of XCrySDen's XSF (XCrySDen Structure File) format.
   
• Description of XCrySDen's Fermi surface viewer
   
• XCrySDen's HOWTO
   
• XCrySDen's FAQ