1. Serenity: A subsystem quantum chemistry program.
- Author
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Unsleber JP, Dresselhaus T, Klahr K, Schnieders D, Böckers M, Barton D, and Neugebauer J
- Abstract
We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design concepts ensures extensibility and robustness with a focus on the needs of a subsystem program. Several important features of the program are exemplified with sample calculations with subsystem density-functional theory, potential reconstruction techniques, a projection-based embedding approach and combinations thereof with geometry optimization, semi-numerical frequency calculations and linear-response time-dependent density-functional theory. © 2018 Wiley Periodicals, Inc., (© 2018 Wiley Periodicals, Inc.)
- Published
- 2018
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