About two years ago I integrated my
open-source ctx library
into the Q-Chem quantum-chemistry software suite.
ctx became part of the core stack for managing
computational results inside Q-Chem.
In particular inside the
which are responsible for most of the coupled-cluster
and algebraic-diagrammatic construction methods available in Q-Chem,
ctx is widely used.
In a recently published paper by all the Q-Chem authors the developments inside the Q-Chem package leading up the major version 5 of the software are now summarised. The full abstract reads
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
|Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng and others. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155, 084801 (2021). DOI 10.1063/5.0055522|