[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Status and challenges of density functional theory
We discuss some of the challenges facing density functional theory (DFT) and recent
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …
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 …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
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 …
Time-dependent long-range-corrected double-hybrid density functionals with spin-component and spin-opposite scaling: A comprehensive analysis of singlet–singlet …
Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …
ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies
M Casanova-Páez, MB Dardis… - Journal of chemical …, 2019 - ACS Publications
Double-hybrid density functionals are currently the most accurate density functionals for
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch, M Włoch - The Journal of chemical physics, 2005 - pubs.aip.org
Completely renormalized (CR) coupled-cluster (CC) approaches, such as CR-CCSD (T), in
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …