.png){kind=icon}
.png){kind=icon}
Return
SERENITY: A Subsystem Quantum Chemistry Program
.png){kind=icon}
PRE
AI
DOI：10.1002/jcc.25162.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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.
Keywords:
quantum chemistry
density-based embedding
subsystem density-functional theory
software package
computational chemistry
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
4.8
Papers:
7.1K
Citations:
6.1W