Specialized Runtypes

Guides and examples for the specialized runtypes and subprograms of CREST.

The following sections collect the dedicated subprograms and special-purpose runtypes of CREST, i.e., the quantum cluster growth (QCG) for microsolvation, the MSREACT mass spectra fragmentation workflow, minimum energy crossing point (MECP) calculations, and the xTB nanoreactor.

Table of contents

• QCG Examples - A collection of examples for the QCG subprogram.
• MSREACT Examples - A collection of examples for the MSREACT subprogram.
• MECP Calculations - Minimum energy crossing point applications implemented CREST.
• xTB Nanoreactor - How to prepare a xTB nanoreactor calculation with CREST.