XEDA Documentation

Note

Both XEDA(standalone) and XEDA (GAMESS) are available in XACS cloud computing, and the version used is determined automatically by the format of input file. XEDA(standalone) is more efficient compared with XEDA (GAMESS), but currently lacks several important modules. Please use XEDA(GAMESS) before the release of a new version of XEDA(standalone) if you want to perform EDA calculations with solvent effect, calculation of excited states and pseudo-potential.

This online documentation is for XEDA(standalone). You can also download the pdf documentation for XEDA(GAMESS): XEDA(GAMESS) documentation

XEDA(standalone) Documentation

• 1. Manual
  • 1.1. Keywords for XEDA
    • 1.1.1. $CTR section
    • 1.1.2. $GEO section
    • 1.1.3. $EDA section
    • 1.1.4. $VEC section
• 2. Tutorial
  • 2.1. Examples
    • 2.1.1. H-bond in NH₃\(\cdots\)H₂O
    • 2.1.2. Covalent bond in CH₃-NH₂
    • 2.1.3. Ionic bond in NaCl
    • 2.1.4. \(\pi\)-\(\pi\) interaction
  • 2.2. Exercises
    • 2.2.1. Energy Decomposition Analysis for Menshutkin Reaction
    • 2.2.2. Cation-pi interaction
    • 2.2.3. Water tetramer
    • 2.2.4. Multiple bond
    • 2.2.5. Using initial guess
    • 2.2.6. Base Pair (Guanine\(\cdots\)Cytosine)
    • 2.2.7. Non-covalent interactions in S66
• 3. Citation