Psi4: an open‐source ab initio electronic structure program
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Progress and challenges in the calculation of electronic excited states
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
[HTML][HTML] Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista - The Journal of Chemical Physics, 2018 - pubs.aip.org
Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …
electron correlation effects continues to remain a fundamental theoretical challenge. This …
Ab initio computations and active thermochemical tables hand in hand: Heats of formation of core combustion species
The fidelity of combustion simulations is strongly dependent on the accuracy of the
underlying thermochemical properties for the core combustion species that arise as …
underlying thermochemical properties for the core combustion species that arise as …
Methylhydroxycarbene: Tunneling control of a chemical reaction
PR Schreiner, HP Reisenauer, D Ley, D Gerbig… - Science, 2011 - science.org
Chemical reactivity is conventionally understood in broad terms of kinetic versus
thermodynamic control, wherein the decisive factor is the lowest activation barrier among the …
thermodynamic control, wherein the decisive factor is the lowest activation barrier among the …
Simulating many-body systems with a projective quantum eigensolver
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster
(UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near …
(UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near …
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
M Hanauer, A Köhn - The Journal of chemical physics, 2011 - pubs.aip.org
The internally contracted multireference coupled cluster (icMRCC) method allows a highly
accurate description of both static and dynamic correlation with a computational scaling …
accurate description of both static and dynamic correlation with a computational scaling …