Software
Software for Chemical Reaction Networks (SCINE)
- SCINE: Developments for a new kind of computational quantum chemistry
- SCINE Interactive: This module of SCINE enables interactive chemical reactivity exploration.
Multi-Configuration Wave-Function Methods
- autoCAS is a SCINE module which automates the crucial active-orbital-space selection step in multi-configurational calculations.
- The module QCMaquis allows for an efficient optimization of a matrix product state (MPS) wave function based on a second-generation density matrix renormalization group (DMRG) algorithm.
Error Quantification
- reBoot is a toolbox for statistical calibration of physicochemical property models.
- BootD3 provides uncertainty measures for the semiclassical D3 dispersion corrections developed by Grimme and coworkers.
Vibrational Spectroscopy
- SNF is a program for the efficient calculation of vibrational spectra for large molecules (note that new versions of SNF are only distributed as part of the MoViPac package).
- Akira allows to selectively calculate specific normal modes of a molecule (note that new versions of Akira are only distributed as part of the MoViPac package).
- MoViPac bundles both SNF and Akira and contains the newest versions of both programs.