TheoDORE

A package for Theoretical Density, Orbital Relaxation and Exciton analysis

The libwfa library

While TheoDORE focuses on an external analysis of the output of standard quantum chemical programs, an integrated wavefunction analysis environment is provided by the wavefunction analysis library libwfa.

The libwfa library was developed by F. Plasser, M. Wormit, S. A. Bäppler, B. Thomitzni, and A. Dreuw at the University of Heidelberg. Currently libwfa is interfaced to the ADC, CC and TDDFT modules of Q-Chem. An extension to the MOLCAS program is in progress.

The libwfa source can be accessed via github. If you are interested in writing a new interface or in including new functionality, please contact one of the authors.