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S erenity : A subsystem quantum chemistry program
Author(s) -
Unsleber Jan P.,
Dresselhaus Thomas,
Klahr Kevin,
Schnieders David,
Böckers Michael,
Barton Dennis,
Neugebauer Johannes
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25162
Subject(s) - modular design , robustness (evolution) , computer science , extensibility , density functional theory , embedding , focus (optics) , quantum , computational science , variety (cybernetics) , quantum chemistry , code (set theory) , theoretical computer science , computer engineering , chemistry , computational chemistry , programming language , physics , quantum mechanics , artificial intelligence , biochemistry , set (abstract data type) , electrode , optics , electrochemistry , gene
We present the new quantum chemistry program S erenity . 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.