Title

From Novel Theoretical Methods to Large Scale Chemical Applications of Quantum Chemistry using ORCA

Reporter

Professor Dr. Frank Neese

Reporter’s institution

Max Planck Institut für Kohlenforschung, Germany

report time

2021-4-16 16:00-17:00

Report location

Meeting Room B1301, Teaching and Research Building of Material Science(remote)

ZOOM ID: 919 4329 8397；  Passcode: 652371

Organizer

Hefei National Laboratory for Physical   Sciences at the Microscale，International Center   for Chemical Theory (ICCT)

Report introduction

Abstract:

The research in my department has three main components: (1) development of new quantum chemical methods. Noticeably contributions are the domain based local pair natural orbital (DLPNO) methods, that enable coupled cluster (and MP2 as well as NEVPT2) calculations on systems with100s of atoms, the iterative configuration interaction (ICE) that enables near full CI calculations with dozens of electrons and orbitals as well as various methods for theoretical spectroscopy. The methods are implemented in the large-scale quantum chemistry package  ORCA that is free of charge for academic researchers and is presently the second most used quantum chemistry program world-wide with more than 30000registered users. It is the dominantly  used program in a number of spectroscopy communities. (2) Large scale computational chemistry applications with a focus on transition metals and spectroscopy. Our fields of application include  all areas of catalysis (homogeneous, heterogeneous and biological with an emphasis on bioinorganic chemistry) as well as molecular magnetism. We strongly emphasize the combination of quantum chemistry and high-level spectroscopy as a means of obtaining insight into real systems. (3) Experimental high-level spectroscopy including Mössbauer, X-ray absorption(XAS) and emission(XES and RIXS), magnetic susceptibility, optical spectroscopy(ABS), (magnetic) circular dichroism(CD, MCD and XMCD), resonance Raman(rR), and electron paramagnetic resonance techniques(EPR, ENDOR). The talk will provide a brief overview over our theoretical methods and philosophy of science before illustrating both with a recent application in C-H bond activation chemistry.

About the speaker:

Professor Frank Neeseis currently Director and Scientific Member at the Max-Planck-Institute für Kohlenforschung and Honorary Professor(Computational Chemistry) at Universität Duisburg-Essen, Germany. He is a member of the International Academy of Quantum Molecular Sciences, the Academia Europea (Chemistry Section), and an Honorary member of the Israeli Chemical Society.He has published 580+papers with 48000+citations and an H-index of 122(Google Scholar). He is listed among the top1% cited researchers in Chemistry in 2015-2021 by Thomson Reuters/ Clarivate. Prof. Dr. Neese’s research interests include ab initio quantum chemistry, method development, large molecules, local correlation, open shells, multi-reference methods, transition metals, metalloproteins, catalysis, energy conversion, molecular spectroscopy including core-level spectroscopy, magnetic properties, ORCA electronic structure package.