Multiwfn
A wavefunction analysis program. It calculates real space functions, performing population analysis, orbital composition analysis, and plotting various spectra (IR, Raman, UV-Vis) to visualize electronic structure properties.
Features
- Analysis: Mulliken, NBO, AIM, ELF, LOL
- Spectra: IR, Raman, UV-Vis, NMR
- Visualization: orbitals, density, ESP
- Input: Gaussian, ORCA, Molden, fchk
Citation
Lu, T.; Chen, F. Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580-592 (2012). DOI:10.1002/jcc.22885