Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Autor: Rasmus Faber, Stephan P. A. Sauer, Andrea Ligabue, Maria W Jørgensen

Publikováno v: Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006-3018 . https://doi.org/10.1021/acs.jctc.9b01300
Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006–3018 . https://doi.org/10.1021/acs.jctc.9b01300

A benchmark study of several correlated second-order methods for frequency-dependent polarizabilities has been carried out. For the benchmark, a set of 14 (hetero)aromatic medium-sized molecules has been chosen. For the first time, CC3 polarizabiliti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52802d41a75eacca12f3f4ed9e7d9d78
https://pubmed.ncbi.nlm.nih.gov/32302474

The ring-current model of the paratropic pentalene molecule

Autor: I. García Cuesta, Paolo Lazzeretti, Andrea Ligabue, A. Sánchez de Merás

Publikováno v: Chemical Physics Letters. 401:282-287

The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0adb01fad0ad79589e42eb3d154d9af2
https://doi.org/10.1016/j.cplett.2004.11.058

Molecular response to a time-independent non-uniform magnetic-field

Autor: Francesco Faglioni, Andrea Ligabue, Paolo Lazzeretti, Stefano Pelloni, Alessandro Soncini

Publikováno v: Chemical Physics. 304:289-299

The response of a molecule to a static inhomogeneous magnetic-field is rationalized via multipole magnetic susceptibilities and induced magnetic multipole and anapole moments. The energy of the molecule interacting with the external field is expresse

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42ae93f31766b16c8c40f2fa05be26fb
https://doi.org/10.1016/j.chemphys.2004.07.006

Theoretical determination of magnetic properties of planar benzene isomers

Autor: Paolo Lazzeretti, Andrea Ligabue

Publikováno v: The Journal of Chemical Physics. 116:964-973

Four theoretical methods, using continuous transformation of the origin of the current density (CTOCD) to annihilate either the diamagnetic or the paramagnetic contribution, have been employed at the coupled Hartree–Fock level of accuracy to evalua

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdca2c3f757a85f074a6bfc830834c42
https://doi.org/10.1063/1.1419256

Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

Autor: Stephan P. A. Sauer, Andrea Ligabue, Paolo Lazzeretti

Publikováno v: The Journal of chemical physics. 126(15)

The quantum mechanical current density induced in a molecule by an external magnetic field is invariant to translations of the coordinate system. This fundamental symmetry is exploited to formally annihilate the diamagnetic contribution to the curren

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76902f1d65c4bfcf6e095dd57a3281f6
https://pubmed.ncbi.nlm.nih.gov/17461618