W4Λ: Leveraging Λ coupled-cluster for accurate computational thermochemistry approaches
High-accuracy composite wave function methods like Weizmann-4 (W4) theory, high-
accuracy extrapolated ab initio thermochemistry (HEAT), and the Feller–Peterson–Dixon …
accuracy extrapolated ab initio thermochemistry (HEAT), and the Feller–Peterson–Dixon …
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
E Semidalas, JML Martin - Molecular Physics, 2024 - Taylor & Francis
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and JML Martin,
J. Chem. Theory Comput. 16, 4238–4255 and 7507–7524 (2020)] trained against the large …
J. Chem. Theory Comput. 16, 4238–4255 and 7507–7524 (2020)] trained against the large …
Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular
properties, and remains a staple ingratiate in high-accuracy thermochemical model …
properties, and remains a staple ingratiate in high-accuracy thermochemical model …
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …
with single and double excitations (CCSD) within the 1-electron exact two-component …
On the performance of HRPA (D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
LM Jessen, S Sauer - The Journal of Chemical Physics, 2024 - pubs.aip.org
In this study, the performance of the doubles-corrected higher random-phase approximation
[HRPA (D)] has been investigated in calculations of nuclear magnetic resonance spin–spin …
[HRPA (D)] has been investigated in calculations of nuclear magnetic resonance spin–spin …
Super-correlation consistent composite approach (s-ccCA) for the late 3d and 4d transition metals: Impact of higher-order excitations on thermochemical prediction
BK Welch, AK Wilson - Chemical Physics Letters, 2024 - Elsevier
Abstract Resonant 2 Photon Ionization (R2PI) spectroscopy and its ability to achieve
thermochemical energies with unprecedented accuracy and extraordinarily small …
thermochemical energies with unprecedented accuracy and extraordinarily small …