TCBG Seminar

“Accurate wavefunction based calculations for large molecules”

Professor Frank Neese
Department Molecular Theory and Spectroscopy
Max Planck Institute for Chemical Energy
Muelheim an der Ruhr, Germany

Friday, January 22, 2016
2:00 pm (CT)
3269 Beckman Institute


The coupled cluster method has been proven to be robust, accurate and size consistent. It hence is an ideal tool for computational chemistry. The overwhelming problem in applying coupled cluster theory in a large scale (e.g. comparable to the use of density functional theory) is its high computational cost and its unfavorable scaling with system size. Many variants of low order scaling coupled cluster methods have been proposed over the years. Our contribution to this field was to realize that highly efficient and accurate local coupled cluster methods can be based on the concept of pair natural orbitals (PNOs). The original local pair natural orbital coupled cluster method with single- and double excitations (LPNO-CCSD) has been proposed in 2009 and has since been proven to be reliable, efficient and accurate. Meanwhile the method has been refined and now shows linear scaling with system size. It allows for coupled cluster calculations of unprecedented size and calculations with more than one thousand atoms and twenty thousand basis functions have been caried out. The method typically captures around 99.9% of the correlation energy. The talk will discuss recent developments and extension of the methods as well as some representative applications.

Brief Biography Frank Neese, in 2011, he became Director of the MPI for Bioinorganic Chemistry, renamed in 2012 in MPI for Chemical Energy Conversion, where he heads the department of Molecular Theory and Spectroscopy. In 2013, he was inducted into the Leopoldina Nationale Akademie der Wissenschaften (German National Academy of Sciences). Frank Neese is the author of more than 400 scientific articles in journals of Chemistry, Biochemistry and Physics. His work focuses on the Theory of Magnetic Spectroscopies (electron paramagnetic resonance, magnetic circular dichroism) and their experimental and theoretical application, local pair natural orbital correlation theories, spectroscopy oriented configuration interaction, electronic and geometric structure and reactivity of transition metal complexes and metalloenzymes. He is lead author of the ORCA program. More information: neese/vita.html?L=1

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