New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
and Dunning, Thom H., Jr
7 Pith papers cite this work. Polarity classification is still indexing.
7
Pith papers citing it
citation-role summary
background 1
method 1
citation-polarity summary
representative citing papers
CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
Experiments reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
citing papers explorer
-
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
-
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
-
The Significant Role of Hydrogen in the Formation of Silicon Carbide in Evolved Stars
Experiments reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.
-
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.