Manual of LModeA-nano

This manual focuses on the LModeA-nano as a PyMOL plugin designed to perform Local Vibrational Mode Analysis on both solids and molecules. This theoretical tool can quantify the intrinsic strength of chemical bonds in terms of local stretching force constant.

Recent news and publications

Getting Started

• Install LModeA-nano
• Install PyMOL
  • Binary from official website
  • Pre-built open-source version
  • Compile open-source version
• Quickstart Examples
  • 2D Graphene calculated by CRYSTAL17
  • Ethane calculated by Gaussian 16
• Prerequisite Knowledge

Guides

• Local Vibrational Mode Theory
• Solid-state Modeling Packages
  • VASP
  • CP2K
  • Quantum ESPRESSO
  • CASTEP
  • CRYSTAL
• Quantum Chemistry Modeling Packages
  • Gaussian
  • Q-Chem
  • Other Packages
• Finite Difference Method

Misc

• Frequently Asked Questions
• Need Help

References

• Citing LModeA-nano
• Application of LModeA-nano

Acknowledgement & Funding

The LModeA-nano project is sponsored by National Science Fundation.