freemanthemaverick / orbaplaw

Orbital alignment analysis for plane wave basis sets

Orbaplaw

Orbital alignment analysis for plane wave basis sets

But now we are at the interlude of gaussian basis sets.

Functions

Orbaplaw can be used to perform

• Population analysis
  • Lowin Population
• Orbital localization
  • Pipek-Mezey localization
  • Foster-Boys localization
  • Fock space localization (Inefficiently implemented)
  • Localized orbitalet (Inefficiently implemented)
• Inter-fragment bonding analysis
  • Principal interacting orbital (PIO) analysis
  • Natual fragment bond orbital (NFBO) analysis
  • Fragment-aligned molecular orbital (FAMO) analysis

Documents

• Installation
• Wavefunction processing (Gaussian-based)
• Wavefunction processing (Plane-wave-based)
• Natural atomic orbital
• Principal interacting orbital analysis
• Natural fragment bond orbital analysis
• Fragment-aligned molecular orbital analysis
• Orbital localization

Citation

Zhang, Y. Orbaplaw: Orbital alignment analysis for plane wave basis sets. https://github.com/FreemanTheMaverick/Orbaplaw, 2024.

We note that the citations of theoretical methods and programs are often omitted in research papers. That is a discouragement for all method and program developers. If Orbaplaw benefits your research, please give credit to this program and the whole method toolchain you use in your manuscript. For example, if you have used the NFBO method, we would suggest you cite (1) the program Orbaplaw, (2) the original paper on NFBO and (3) the original paper on NAO (because NAO is a prerequisite for NFBO and thus part of the toolchain). Thank you.