Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
Connections between the accuracy of rotational constants and equilibrium molecular structures
C Puzzarini, JF Stanton - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density …
We present a quantum chemistry benchmark database for general main group
thermochemistry, kinetics, and noncovalent interactions (GMTKN24). It is an unprecedented …
thermochemistry, kinetics, and noncovalent interactions (GMTKN24). It is an unprecedented …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
Discovery of H2CCCH+ in TMC-1
Based on a novel laboratory method, 14 millimeter-wave lines of the molecular ion H 2
CCCH+ have been measured in high resolution, and the spectroscopic constants of this …
CCCH+ have been measured in high resolution, and the spectroscopic constants of this …
Extension of the “cheap” composite approach to noncovalent interactions: The jun-ChS scheme
A new variant of the so-called “cheap” composite scheme has been purposely developed for
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
To reduce remaining basis-set errors in the determination of molecular equilibrium
geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in …
geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in …
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
We present an extension of the equation-of-motion coupled-cluster singles and doubles
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications
A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124,
34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density …
34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density …