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WIREs Comput Mol Sci
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The Chronus Quantum software package

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Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge‐including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory
An example specification for a RT ChronusQ job. The field specified will add a y electric dipole operator of strength 0.001 AU on t ∈ [0, 0.1), and a x electric dipole operator of strength 0.008 AU on t ∈ [0.05, 0.8)
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Code snippet which demonstrates the separation of type independent algorithmic specification and type generic implementation for the SingleSlater class in ChronusQ. WfnT and IntT represent the data types describing the electronic wave function and molecular integrals, respectively
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Browse by Topic

Electronic Structure Theory > Density Functional Theory
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Software > Quantum Chemistry

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