Advanced Quantum Mechanical Simulations of Circular Dichroism Spectra

Autor: Pearce, Kirk C.

In quantum chemistry, scientists aim to solve the time-independent Schrödinger equation by employing a variety of approximation techniques whose accuracy are typically inversely proportional to their computational cost. This problem is amplified whe

Externí odkaz: http://hdl.handle.net/10919/107996

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals

Autor: Martin Head-Gordon, Joonho Lee, Luke W. Bertels, Matthias Loipersberger

Publikováno v: J Chem Theory Comput

This work systematically assesses the influence of reference orbitals, regularization, and scaling on the performance of second- and third-order Moller-Plesset perturbation theory wave function methods for noncovalent interactions (NCIs). Testing on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d791a8d5014ee8cacd8ee0863251f55b
https://doi.org/10.1021/acs.jctc.1c00469

Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection

Autor: Fabio Della Sala, Timothy J. Daas, Paola Gori-Giorgi, Stefan Vuckovic, Eduardo Fabiano

Publikováno v: The journal of physical chemistry letters, 12(20), 4867-4875. American Chemical Society
The Journal of Physical Chemistry Letters
Daas, T J, Fabiano, E, Della Sala, F, Gori-Giorgi, P & Vuckovic, S 2021, ' Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection ', The journal of physical chemistry letters, vol. 12, no. 20, pp. 4867-4875 . https://doi.org/10.1021/acs.jpclett.1c01157

Given the omnipresence of noncovalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the Møller

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::928e1709caf2a70ad0f825cbb10d5298
https://hdl.handle.net/1871.1/31a2aaec-ffdd-4f02-9c6b-dc960aff2d60

Multi‐Configurational Reference Perturbation Theory with a CASSCF Reference Function

Autor: Ignacio Fdez. Galván, Roland Lindh

Publikováno v: Quantum Chemistry and Dynamics of Excited States

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f0205d862a83d925148dd4148f1ab826
https://doi.org/10.1002/9781119417774.ch10