First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
hub
and Dunning Jr., Thom H
11 Pith papers cite this work. Polarity classification is still indexing.
11
Pith papers citing it
hub tools
citation-role summary
method 1
citation-polarity summary
roles
method 1polarities
use method 1representative citing papers
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.
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
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.
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.
citing papers explorer
-
Fizzy water ice in space: CO$_2$ adsorption, binding energies and its fate in a protoplanetary disk
CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.