Speaker: Bruno Senjean
Title: Generalization of intrinsic orbitals to complex spinors, molecular fragments and valence virtual spinors.
Abstract: Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation.[1] In this talk, I will present our recent work [2] on the generalization of the intrinsic atomic orbitals (IAOs) [3] and intrinsic bonding orbitals (IBOs) to complex and Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors.
The talk will be divided in two parts: (1) the construction of the intrinsic minimal basis and the localization procedure, (2) how these resulting orbitals can be used in different kinds of post-SCF treatments.
Everything has been implemented in a flexible and modular program, called ROSE (Reduction of Orbital Space Extent),[2] already interfaced with several quantum chemistry programs and freely accessible in https://gitlab.com/quantum_rose/rose.
[1] I-M. Høyvik, P. Jørgensen. Chem. Rev. 2016, 116, 5, 3306–3327
[2] B. Senjean, S. Sen, M. Repisky, G. Knizia and L. Visscher. https://arxiv.org/abs/2009.08671 (accepted to J. Chem. Theory Comput.)
[3] G. Knizia. J. Chem. Theory Comput. 2013, 9, 11, 4834–4843.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.