[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 …
Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
ML Vidal, X Feng, E Epifanovsky… - Journal of Chemical …, 2019 - ACS Publications
We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
Four-carbon Criegee intermediate from isoprene ozonolysis: Methyl vinyl ketone oxide synthesis, infrared spectrum, and OH production
The reaction of ozone with isoprene, one of the most abundant volatile organic compounds
in the atmosphere, produces three distinct carbonyl oxide species (RR′ COO) known as …
in the atmosphere, produces three distinct carbonyl oxide species (RR′ COO) known as …
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
The e T program is an open source electronic structure package with emphasis on coupled
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
DGA Smith, D Altarawy, LA Burns… - Wiley …, 2021 - Wiley Online Library
Abstract The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive
(QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI …
(QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI …
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical …
D Tuna, D Lefrancois, Ł Wolański… - Journal of Chemical …, 2015 - ACS Publications
As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
Probing fundamental symmetries of deformed nuclei in symmetric top molecules
P Yu, NR Hutzler - Physical Review Letters, 2021 - APS
Precision measurements of Schiff moments in heavy, deformed nuclei are sensitive probes
of beyond standard model T, P violation in the hadronic sector. While the most stringent …
of beyond standard model T, P violation in the hadronic sector. While the most stringent …
Ultrafast x-ray spectroscopy of conical intersections
Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …