Efficient implementation of variation after projection generalized Hartree–Fock
PJ Lestrange, DB Williams-Young… - Journal of Chemical …, 2018 - ACS Publications
… The development of the Chronus Quantum open-source computational code is supported
by the NSF Office of Advanced Cyberinfrastructure (OAC-1663636 and CHE-1565520 to XL). …
by the NSF Office of Advanced Cyberinfrastructure (OAC-1663636 and CHE-1565520 to XL). …
Generalized Hartree–Fock with nonperturbative treatment of strong magnetic fields: Application to molecular spin phase transitions
… All calculations are done using the Chronus Quantum software package. … The development
of the Chronus Quantum open source software package is supported by the National …
of the Chronus Quantum open source software package is supported by the National …
An ab initio linear response method for computing magnetic circular dichroism spectra with nonperturbative treatment of magnetic field
… 6-31G(d) basis set were performed in the CHRONUS QUANTUM open source package. (48) …
The development of the Chronus Quantum open source software package is supported by …
The development of the Chronus Quantum open source software package is supported by …
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
… At its core, a rigorous treatment of electronic spin and its interaction with materials in
quantum systems must be rooted in relativistic quantum mechanics [36–39]. Although typically …
quantum systems must be rooted in relativistic quantum mechanics [36–39]. Although typically …
[HTML][HTML] Embedding non-collinear two-component electronic structure in a collinear quantum environment
… a locally modified version of Chronus Quantum 52 using the stable solution from Gaussian.
… The development of the Chronus Quantum open source software package was supported by …
… The development of the Chronus Quantum open source software package was supported by …
Toward the minimal floating operation count Cholesky decomposition of electron repulsion integrals
… The development of the Chronus Quantum open-source software package is supported by
the National Science Foundation (OAC-1663636). XL also acknowledges support for the low-…
the National Science Foundation (OAC-1663636). XL also acknowledges support for the low-…
Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation
… (31,34) Additionally, the four-component Dirac–Hartree–Fock formalism is implemented in
a development version of the Chronus Quantum software package. (32) The speed of the light …
a development version of the Chronus Quantum software package. (32) The speed of the light …
Spin state engineering of triangulene graphene embedded in h-BN nanoflake
… stand for the alpha and beta electron spin, respectively. (For interpretation of the references
to color in this figure legend, the reader is referred to the web version of this article.) …
to color in this figure legend, the reader is referred to the web version of this article.) …
[HTML][HTML] Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods
… the Chronus Quantum … Chronus Quantum 46 computational packages. The integrals for the
four-component Hamiltonians and orbital optimizations were computed in Chronus Quantum, …
four-component Hamiltonians and orbital optimizations were computed in Chronus Quantum, …