Computational Chemistry Modeling Strategies: Moving Beyond Main Group Chemistry

Speaker: Prof.Dr. Angela K. Wilson
Institute: Michigan State University, Department of Chemistry
Country: USA
Speaker Link:
Time: 17:00 CET 29-Jan-24

Professor Angela K. Wilson

Michigan State University, Department of Chemistry, East Lansing, Michigan, U.S.A.

Even on the world’s most powerful computers, the exact solution to the Schrodinger equation–the fundamental equation of quantum mechanics–is still not possible for all but the smallest of species (one-electron). While the advent of quantum computers may some day provide a route towards exact solutions for larger species, there are far too many current technological and scientific challenges to reach this pinnacle, at least for quite some time.Thus, we must still make the decades-old choices of methodology and basis set, providing an approximate solution to the Schrodinger equation. One of the challenges in the effective use of computational chemistry methodologies is in identifying the most suitable combination of method and basis set. Often (though not always) methodologies applied to early main group chemistry are far more forgiving than when they are applied to transition metal and heavy element chemistry, or even for later rows of the main group. What is meant by this is that often for early main group molecules, there may be multiple method and basis set combinations that can lead toroughly similar property predictions(such as dissociation energies or enthalpies)–far more similar than may be achieved for transition metal species or beyond. In this session, we will discuss the impact of methodology and basis set choices across the periodic table. What are some considerations that should be made? Where are there some surprising cautions? What are some important checks that can be made? We will walk across the periodic table, highlighting some expected and perhaps unexpected behaviors that can occur, illustrating the importance of the strategies that are utilized.




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