Eric Berquist
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View article: <tt>cclib</tt> 2.0: An updated architecture for interoperable computational chemistry
cclib 2.0: An updated architecture for interoperable computational chemistry Open
Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situ…
View article: A new parameterization of the DFT/CIS method with applications to core-level spectroscopy
A new parameterization of the DFT/CIS method with applications to core-level spectroscopy Open
Time-dependent density functional theory (TD-DFT) within a restricted excitation space is an efficient means to compute core-level excitation energies, using only a small subset of the occupied orbitals. However, core-to-valence excitation…
View article: M-Chem: a modular software package for molecular simulation that spans scientific domains
M-Chem: a modular software package for molecular simulation that spans scientific domains Open
We present a new software package called M-Chem that is designed from scratch in C++ and parallelised on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (…
View article: An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening Open
We implemented a screening algorithm for one-electron-three-center (1e3c) overlap integrals over contracted gaussian-type orbitals (CGTOs) into the Q-Chem program package. The respective bounds were derived using shell-bounding gaussians (…
View article: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Open
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 su…
View article: JuliaMolSim/DFTK.jl: v0.2.7
JuliaMolSim/DFTK.jl: v0.2.7 Open
DFTK v0.2.7 Diff since v0.2.6 Closed issues: Integrate with Xtals.jl (#389) dVol as a field (#414) Pymatgen namespaces change v2022.0.0 (#418) Merged pull requests: Do a Rayleigh-Ritz at the end of direct minimization (#411) (@antoine-levi…
View article: Decomposition of Intermolecular Interactions in Ab Initio Spectroscopy
Decomposition of Intermolecular Interactions in Ab Initio Spectroscopy Open
Spectroscopy, the molecular response to electromagnetic radiation of different wavelengths, is one of the most powerful experimental tools for interrogating a molecule's structure and dynamics as it interacts with its environment. However,…
View article: psi4/psi4numpy v1.0
psi4/psi4numpy v1.0 Open
Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python compute…
View article: A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions
A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions Open
We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular b…
View article: A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions
A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions Open
We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular b…
View article: Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development Open
Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python comp…
View article: Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development Open
Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python compute…