Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 39, Issue 13, Pages 788-798Publisher
WILEY
DOI: 10.1002/jcc.25162
Keywords
quantum chemistry; density-based embedding; subsystem density-functional theory; software package; computational chemistry
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Funding
- Deutsche Forschungsgemeinschaft (DFG) through the Collaborative Research Center [SFB 858, IRTG 2027]
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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. (C) 2018 Wiley Periodicals, Inc.
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