BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Syracuse University Events - ECPv6.0.12//NONSGML v1.0//EN CALSCALE:GREGORIAN METHOD:PUBLISH X-ORIGINAL-URL: X-WR-CALDESC:Events calendar for the Syracuse University community REFRESH-INTERVAL;VALUE=DURATION:PT1H X-Robots-Tag:noindex X-PUBLISHED-TTL:PT1H BEGIN:VTIMEZONE TZID:America/New_York BEGIN:DAYLIGHT TZOFFSETFROM:-0500 TZOFFSETTO:-0400 TZNAME:EDT DTSTART:20230312T070000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:-0400 TZOFFSETTO:-0500 TZNAME:EST DTSTART:20231105T060000 END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTART;TZID=America/New_York:20230207T160000 DTEND;TZID=America/New_York:20230207T170000 DTSTAMP:20240529T133248 CREATED:20230206T133405Z LAST-MODIFIED:20230206T133405Z SUMMARY:Chemistry Colloquium: Dr. Kurt Brorsen DESCRIPTION:The Department of Chemistry in the College of Arts and Sciences is pleased to welcome Dr. Kurt Brorsen\, an Assistant Professor at the University of Missouri. \nTitle: Including Nuclear Quantum Effects in Computational Chemistry Calculations with Multicomponent Methods \nAbstract\nNuclear quantum effects (NQEs) can be important in a variety of chemical phenomena including energy transfer\, hydrogen bonding\, and zero-point energy. Most computational chemistry calculations invoke the Born-Oppenheimer approximation\, which separates the electronic and nuclear motion of the system. The Born-Oppenheimer is well justified for many chemical systems and is responsible for fundamental chemical concepts such as molecular orbitals and a potential energy surface\, but it can lead to difficulty when including NQEs in computational chemistry calculations. In this talk\, we will introduce a class of methods called multicomponent methods that can treat more than one type of particle quantum mechanically. Therefore\, for molecular systems\, the Born-Oppenheimer approximation is not invoked for (select) nuclei of the system\, which simplifies the inclusion of NQEs. This leads to a concept of nuclear orbitals analogous to the familiar electronic molecular orbitals. We will show how multicomponent methods can be used to calculate accurate vibrationally averaged geometric properties and other chemical properties such as proton affinities. Recent improvements to multicomponent methodology including multicomponent selected CI and multicomponent CCSD(T) will be briefly discussed. URL: LOCATION:Center for Science and Technology (CST)\, 1-132 111 College Pl.\, Syracuse\, NY\, 13210\, United States CATEGORIES:Science and Mathematics ORGANIZER;CN="CAS-Department of Chemistry" GEO:43.0375804;-76.1305763 X-APPLE-STRUCTURED-LOCATION;VALUE=URI;X-ADDRESS=Center for Science and Technology (CST) 1-132 111 College Pl. Syracuse NY 13210 United States;X-APPLE-RADIUS=500;X-TITLE=111 College Pl.:geo:43.0375804,-76.1305763 END:VEVENT END:VCALENDAR