Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition

Autor: Ahmad W. Huran, Stefano Evangelisti, Thierry Leininger, Gian Luigi Bendazzoli

Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2016, 664, pp.120-126. ⟨10.1016/j.cplett.2016.10.005⟩

The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d864234cd9fc056d0d8b08d2e0cebec8
https://doi.org/10.1016/j.cplett.2016.10.005

Conical intersection properties unraveled by the position spread tensor

Autor: Thierry Leininger, Antonio Francés-Monerris, Mariachiara Pastore, Alekos Segalina, Antonio Monari, Stefano Evangelisti

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (12), pp.163. ⟨10.1007/s00214-018-2377-y⟩

We explore the application of the electron position spread tensor, i.e., a quantitative measure of the electron delocalization and mobility, to the conical intersection regions of three relevant compounds showing either photoisomerization or chemilum

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a212af4721c1a5cd20f303dcee6d87b
https://hal.archives-ouvertes.fr/hal-02184560

The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules

Autor: Oriana Brea, Muammar El Khatib, Stefano Evangelisti, Celestino Angeli, Gian Luigi Bendazzoli, Thierry Leininger

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (27), pp.5230-5238. ⟨10.1021/acs.jpca.6b01043⟩

The spin partition (SP) of the total-position spread (TPS) tensor is applied to the case of a few light diatomic molecules at full configuration interaction (FCI) level. It appears that the SP-TPS tensor gives informations that are complementary with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e123497d4530bbcaabf78e3d30dfe9c3
https://pubmed.ncbi.nlm.nih.gov/27014834

Characterization of metallic and insulating properties of low-dimensional systems

Autor: El Khatib, Muammar

Dans cette thèse nous avons étudié des indicateurs visant à caractériser les propriétés métalliques ou isolantes de systèmes de basse dimensionnalité à partir de calculs théoriques basés sur la fonction d'onde. Ces systèmes sont intére

Externí odkaz: http://www.theses.fr/2015TOU30198/document

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

Autor: Lorenzo Tenti, Muammar El Khatib, Thierry Leininger, Gian Luigi Bendazzoli, Celestino Angeli, Wissam Helal, Stefano Evangelisti

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (33), pp.6664-6673. ⟨10.1021/jp503145u⟩

The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi contractions, has been employed, combined with HF, CAS-SCF, CISD, a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::837a3cf42cfcb9a237b0e3b4d6a1fc1f
https://hal.archives-ouvertes.fr/hal-01071999