foxtran / multiwfn

gfortran-compatible MultiWFN

MultiWFN

LICENSE INFORMATION: To download and use Multiwfn, you are required to read and agree the following terms:

1. Currently Multiwfn is free of charge and open-source for both academic and commerical usages, anyone is allowed to freely distribute the original or their modified Multiwfn codes to others.
2. Multiwfn can be distributed as a free component of commercial code. Selling modified version of Multiwfn may also be granted, however, obtaining prior consent from the original author of Multiwfn (Tian Lu) is needed.
3. If Multiwfn is utilized in your work, or your own code incorporated any part of Multiwfn code, at least the original paper of Multiwfn MUST BE cited in your work or code: Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012).
4. There is no warranty of correctness of the results produced by Multiwfn, the author of Multiwfn does not hold responsibility in any way for any consequences arising from the use of the Multiwfn.

Citing Multiwfn

This original paper of Multiwfn must be cited if Multiwfn is used in your work:

Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comput. Chem., 33, 580-592 (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract

In addition, simultaneously citing my relevant papers, as shown below, is highly recommended when corresponding analysis or function of Multiwfn is involved in your study:

• Quantitative molecular surface analysis module: Tian Lu, Feiwu Chen, J. Mol. Graph. Model., 38, 314-323 (2012) http://linkinghub.elsevier.com/retrieve/pii/S1093326312000903 (This paper describes theory and algorithm details of this module)
• Orbital composition analysis module: Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sinica, 69, 2393-2406 (2011) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract340458.shtml (This paper carefully introduced and compared different methods for evaluating molecular orbital composition)
• Charge decomposition analysis (CDA) module: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015) http://dx.doi.org/10.12677/JAPC.2015.44013 (The generalized CDA method implemented in Multiwfn is introduced in this paper)
• Population analysis module: Tian Lu, Feiwu Chen, Acta Phys.-Chim. Sin., 28, 1-18 (2012) http://www.whxb.pku.edu.cn/CN/abstract/abstract27818.shtml (This paper briefly introduced and carefully compared twelves most popular methods for evaluating atomic charges)
• π electron analysis based on localized molecular orbitals: Tian Lu, Qinxue Chen, Theor. Chem. Acc., 139, 25 (2020) https://link.springer.com/article/10.1007%2Fs00214-019-2541-z