ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

preprint
revised on 27.02.2020 and posted on 27.02.2020 by Tian Lu, Qinxue Chen
Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.

Funding

None

History

Email Address of Submitting Author

sobereva@sina.com

Institution

Beijing Kein Research Center for Natural Sciences

Country

China

ORCID For Submitting Author

0000-0002-1822-1229

Declaration of Conflict of Interest

None

Exports