PsiCon 2019 and Psi4Education Meetings — Emory

  • Francesco Evangelista
  • Tuesday, Oct 1, 2019
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Meeting Time and Location

The meeting will be held from 10am on Friday, November 15, until noon on Saturday, November 16 at Emory University. The meeting will take place in Atwood Hall room 360 of the Chemistry Department (1515 Dickey Dr. NE, Atlanta, GA 30322). Nearby hotels, and local travel information, is available here.

We are planning on providing coffee and a light breakfast on Friday and Saturday mornings. Participants are requested to register so that we can get a headcount for planning purposes.

An option is available to attend the meeting via Zoom. A zoom link will be sent to you a few days before the meeting.

Participating Institutions

  • Belhaven University
  • Bristol-Myers Squibb
  • Cal Poly San Luis Obispo 
  • Emory University
  • Franklin & Marshall College
  • Fritz Haber Institute
  • Georgia Institute of Technology
  • Georgia Southern University
  • Georgia State University
  • Hylleraas Centre for Quantum Molecular Sciences
  • Institute of Biophysics of the Czech Academy of Sciences
  • Khalifa University
  • Morehouse College
  • Pontificia Universidad Católica de Chile
  • Purdue Unviersity
  • University of Georgia
  • University of Mississippi
  • University of Oxford
  • Virginia Tech

PsiCon 2019 Agenda

Thursday, November 14

TBD (Georgia Tech?)

Hacking session for core developers

Friday, November 15

Atwood 360, Department of Chemistry, Emory University

  • 9:30-10:00 - Light breakfast
  • 10:00-10:15 - Opening Comments - David Sherrill
  • 10:15-10:45 - Psi4: The Past - Justin Turney
  • 10:45-11:15 - Psi4: The Future - Lori Burns
  • 11:15-11:45 - The MolSSI QCArchive - Daniel Smith
  • 11:45-1:00 - Lunch (on your own)
  • 1:00-1:30 - Correlated Gradients and Hessians I: The Refactoring - Jonathon Misiewicz
  • 1:30-2:00 - Correlated Gradients and Hessians II: MP2 Hessians - Kirk Pearce
  • 2:00-2:20 - External potentials/multipoles - Andrew Simmonett
  • 2:20-2:40 - Empirical Dispersion Corrections for Symmetry-Adapted Perturbation Theory - Dominic Sirianni
  • 3:00-3:30 - Coffee Break
  • 3:30-4:30 - Breakout Session
  • 4:30-5:00 - Breakout Reports

Note: We have rooms Atwood 360 available for the symposium. Additional rooms will be availabe for breakout sessions.

Saturday, November 16

Atwood 360, Department of Chemistry, Emory University

  • 9:30-11:30 - Lightning Talks
  • 11:30-12:00 - Wrapup discussion

Talks/Lightning Talks (Time/Day TBD)

  • CrystaLattE: Automated Computation of Crystal Lattice Energies - Carlos Borca
  • Quantum chemistry in SPARC-X - Phanish Suryanarayana
  • JK Builds in Psi - Joseph O’Brien
  • Integration of SAPT-related methods in drug discovery - Dan Cheney
  • PYREX: A python toolkit for intrinsic reactivity analysis utilizing PSI4 - Wallace Derricotte
  • Psi4education: Computational chemistry lab activities using free software - Ashley McDonald

Psi4Education Agenda

Saturday, November 16

Atwood 360, Department of Chemistry, Emory University

  • TBD

Sunday, November 16

Atwood 360, Department of Chemistry, Emory University

  • TBD

Talks and Report (not yet available)