BEGIN:VCALENDAR VERSION:2.0 METHOD:PUBLISH PRODID:-//Missouri State University/Calendar of Events//EN CALSCALE:GREGORIAN X-WR-TIMEZONE:America/Chicago BEGIN:VTIMEZONE TZID:America/Chicago BEGIN:DAYLIGHT TZOFFSETFROM:-0600 TZOFFSETTO:-0500 DTSTART:20070311T020000 RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=2SU TZNAME:CDT END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:-0500 TZOFFSETTO:-0600 DTSTART:20071104T020000 RRULE:FREQ=YEARLY;BYMONTH=11;BYDAY=1SU TZNAME:CST END:STANDARD END:VTIMEZONE BEGIN:VEVENT UID:b04af9e1-bb26-4b04-b3a5-aff7c15c2829.231852@calendar.missouristate.edu CREATED:20231016T144804Z LAST-MODIFIED:20231016T144804Z LOCATION:Kemper Hall 204 SUMMARY:PAMS Seminar: "Calculating Vibrationally Averaged Molecular Proper ties with Multicomponent Methods" by Dr. Kurt Brorsen DESCRIPTION:Dr. Kurt BrorsenUniversity of Missouri\n\n\nAbstract:Multicomp onent methods are a rapidly emerging class of quantum-chemistry methods t hat inherently and directly include nuclear quantum effects such as zero- point energy and nuclear delocalization in quantum-chemistry calculations . Such nuclear quantum effects are often important when comparing experim entally measured molecular properties to those calculated theoretically. As an example\, theoretically calculated rotational constants commonly ch ange by 0.5% when vibrational averaging effects arising from zero-point e nergy are included. As accuracy with 0.1% of the measured value is normal ly needed to assist experimental studies\, their inclusion in calculation s is essential. In this talk\, we will pedagogically introduce the multic omponent formalism\, discuss our recent implementations of wave function- based multicomponent methods\, and demonstrate how these methods can calc ulate accurate vibrationally averaged molecular properties such as geomet ries and dipole moments. Finally\, we will show how multicomponent method s have the same computational scaling with respect to system size and sim ilar working equations as the standard methods of quantum chemistry. Thes e similarities make multicomponent methods ideally suited to include nucl ear quantum effects in computationally chemistry calculations for a wide range of systems and by a diverse cohort of computational chemistry users. X-ALT-DESC;FMTTYPE=text/html:<html><head><title></title></head><body><p><b >Dr.&nbsp\;Kurt Brorsen</b><br><b>University of&nbsp\;</b><strong>Missour i</strong></p>\n<p>Abstract:<br>Multicomponent methods are a rapidly emer ging class of quantum-chemistry methods that inherently and directly incl ude nuclear quantum effects such as zero-point energy and nuclear delocal ization in quantum-chemistry calculations. Such nuclear quantum effects a re often important when comparing experimentally measured molecular prope rties to those calculated theoretically. As an example\, theoretically ca lculated rotational constants commonly change by 0.5% when vibrational av eraging effects arising from zero-point energy are included. As accuracy with 0.1% of the measured value is normally needed to assist experimental studies\, their inclusion in calculations is essential. In this talk\, w e will pedagogically introduce the multicomponent formalism\, discuss our recent implementations of wave function-based multicomponent methods\, a nd demonstrate how these methods can calculate accurate vibrationally ave raged molecular properties such as geometries and dipole moments. Finally \, we will show how multicomponent methods have the same computational sc aling with respect to system size and similar working equations as the st andard methods of quantum chemistry. These similarities make multicompone nt methods ideally suited to include nuclear quantum effects in computati onally chemistry calculations for a wide range of systems and by a divers e cohort of computational chemistry users.</p></body></html> DTSTART;TZID=America/Chicago:20231102T160000 DTEND;TZID=America/Chicago:20231102T170000 SEQUENCE:0 URL:https://physics.missouristate.edu/seminars.htm CATEGORIES:Public,Alumni,Current Students,Faculty,Future Students,Staff END:VEVENT END:VCALENDAR