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PsiCon 2020 and Psi4Education Meetings — Virtual

Meeting Time and Location This year’s meeting will be held virtually over BlueJeans. The program is shown below. Participants are welcome to attend any or all days. Optional tutorials and breakout sessions will be held in the afternoons. Registration is free. Mornings will be 10am-12pm; all times in Eastern Standard Time. Participating Institutions, Speakers Auburn University Belhaven University Bethel University BrianQC Cal Poly San Luis Obispo  Emory University Entos European National Competence Centre Sweden Florida State University Georgia Institute of Technology Hacettepe University Institute of Biophysics of the Czech Academy of Sciences National Institutes of Health OpenEye Scientific Software Princeton University Purdue University Sandia National Laboratories University of Georgia University of Heidelberg University of Richmond Virginia Tech Participating Institutions, Attendees Arak University, Iran Auburn University Belhaven University Bethel University BrianQC, Hungary Cal Poly San Luis Obispo  CSIR-Central Electro Chemical Research Institute, India CSIR-Central Leather Research Institute, India Curtin University, Australia Diamatec/University of Burgundy, France Emory University Entos European National Competence Centre Sweden Florida State University Fluminense Federal University, Brazil Georgia Institute of Technology Hacettepe University, Turkey Haverford College Hunsberger Husky Energy, Canada Imperial College London, UK Institute of Biophysics of the Czech Academy of Sciences Institute of Materials Research and Engineering, A*STAR, Singapore Kansas State University Kent State University King Khalid University, Saudi Arabia La Salle University La Trobe University, Australia McMaster University, Canada Molecular Software Sciences Institute (MolSSI) Morehouse College National Institutes of Health (NIH) Newcastle University, UK Nicolaus Copernicus University, Torun, Poland Omeros Open Force Field Initiative OpenEye Scientific Software Periyar University, India PI Industries, India Princeton University Purdue University Queen Mary University London, UK RMIT University, Australia Sandia National Laboratories Shanghai University, China Smt.

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Using ChemCompute for Jupyter Notebook Labs

No computing resources? No Problem! Psi4Education has partnered with ChemCompute to enable you to run Psi4Education Jupyter notebook labs using FREE compute resources through ChemCompute. You do not have to install or configure any software on your own computer. It’s easy to sign up and get started. Sign up for a free account. In the top navigation bar, go to Psi4/Jupyter and choose Use Psi4 or JupyterHub. Your server will load within your web browser.

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Software Publications

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry J. Chem. Phys. 152(18) 184108 (2020) D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J.

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Installing Psi4 for Psi4Education labs

To use any of the Psi4Education jupyter notebook labs, you will need to create a psi4 environment. We recommend the all-in-one python package manager Anaconda. Install Anaconda or Miniconda Navigate to the download page. Download the appropriate installer for your operating system. Be sure you get the installer listed under Python 3 (not 2). Double click the installer and follow the setup instructions, keeping most of the default options. If you are on Windows, make sure to choose the option Make Anaconda the default Python during installation.

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Psi4Education: Computational Labs Using Free Software

Psi4Education is the education and outreach program of Psi4, the free, open-source quantum chemistry software package. We offer a suite of free, open-source lab activities, suitable for use in classes across the chemistry curriculum, which use Psi4, the Psi4Numpy Python API, and WebMO, a graphical front end to help build molecules and set up calculations for Psi4. Psi4Education aims to increase students exposure to scientific programming and computational chemistry and help students learn chemistry through computation.

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PsiCon 2019 and Psi4Education Meetings — Emory

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.

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v1.3.1 — April 2019

Documentation Installers Source Release Notes Advertised Version: 1.3.1 Continuous Version: 1.3.1 Release Date: 15 April 2019 Documentation: http://psicode.org/psi4manual/1.3.1/ Availability: Public, GitHub source, CMake build, Conda binary installers Span: 5 + 4 partial PRs Enhancements #1570 (partial) better format exception when run_json encounters error. set_options can be used for local options, e.g., set_options({'scf__d_convergence': 8}). #1578 (1st commit) update schema name to qcschema_[in|out]put, use dtype=2 Molecule in schema, move psi4:qcvars to extras/qcvars.

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ACS Spring 2019 — Orlando

Psi4 developers and group members presented at the MolSSI Sustainable Software Symposium and several other symposia in the PHYS and COMP divisions. Some talks posted below. Roberto Di Remigio Reusable Components for Quantum Chemistry Software Lori Burns Composing and Decomposing Quantum Chemistry Software: Adventures with the Psi4 Ecosystem

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Psi4Education Jupyter Labs Prerequisites

Some of the Psi4Education labs are presented as jupyter notebooks. Learn more about using jupyter notebooks here. The following Python scripting skills are assumed as prerequisite knowledge. Any other Python data structures or skills needed are explained within the lab. importing libraries assigning variables recasting data types slices and lists for loops logic statements print statements graphing data with matplotlib pyplot If you need tutorials on these Python skills, we recommend these lessons from the Molecular Sciences Software Institute.

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v1.3 — February 2019

Documentation Installers Source Release Notes Advertised Version: 1.3 Continuous Version: 1.3 Release Date: 28 February 2019 Documentation: http://psicode.org/psi4manual/1.3/ Availability: Public, GitHub source, CMake build, Conda binary installers Span: 335 PRs, roughly 1065-1558 Major Points of Interest Added native Windows compatibility without the WSL requirement. DFT collocation grids can now be cache in-memory to avoid extra computation and lowering the total cost of DFT by up to a factor of two (#1233).

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Developers

Research Groups C. David Sherrill at Georgia Tech T. Daniel Crawford at Virginia Tech Ugur Bozkaya at Hacettepe University, Ankara, Turkey Fritz Schaefer at the University of Georgia Francesco Evangelista at Emory University Rollin A. King at Bethel University Eugene DePrince at Florida State University Official Author List Top GitHub Contributors 2018 Lori Burns at Georgia Tech Daniel G. A. Smith at MolSSI Raimondas Galvelis at Acellera, Spain Peter Kraus at Fritz Haber Institute, Germany Roberto Di Remigio at Arctic Univ.

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History

The Psi package originated in the group of Prof. Henry F. Schaefer while he was at the University of California, Berkeley. The code featured a direct CI code (written in 1976 by Robert Lucchese), a graphical unitary group configuration interaction (GUGA-CI) code (written in 1977-79 by Bernard Brooks and later extended to the shape-driven GUGA-CI code by Paul Saxe), and a Gaussian integral code (written in 1978 by Russell Pitzer). The code was originally known as the BERKELEY suite; it was renamed to Psi after the Schaefer group moved to the University of Georgia.

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PsiCon 2018 — GaTech

Meeting Time and Location The meeting will be held from 10am on Friday, November 9, until noon on Saturday, November 10, in the Molecular Science and Engineering (MoSE) building at Georgia Tech. Nearby hotels, and local travel information, is available here. We are planning on providing coffee and a light breakfast on Friday and Saturday mornings, and lunch on Friday afternoon. Participants are requested to register so that we can get a headcount for planning purposes.

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v1.2 — July 2018

Documentation Installers Source Release Notes Advertised Version: 1.2 Continuous Version: 1.2 Release Date: 4 July 2018 Documentation: http://psicode.org/psi4manual/1.2/ Availability: Public, GitHub source, CMake build, Conda binary installers Major Points of Interest The DFT kernels were migrated to use LibXC, Psi4 now has 400+ functionals including modern functionals such as wB97M-V. The DFT code was optimized leading up to a 4x speed enhancement on 6 cores. A new Density-Fitted JK backend was written, DF-SCF is now up to 2x as fast.

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WWDC 2017 — Virginia Tech

Meeting Time and Location The meeting was held from Friday, November 3, until noon on Saturday, November 4, at the Hyatt Place hotel in Blacksburg, Virginia, featuring participants from 7 institutions. Participating Institutions Virginia Tech Emory University of Georgia Georgia Tech NIH Bethel University OpenEye Agenda Friday, November 4 9:00-9:10am - Welcome (Daniel Crawford, VT) 9:10-9:40am - Psi4 Ecosystem Developments in 2017 (Lori Burns, GT) (slides) 9:40-9:55am - Industrializing Psi4 Non-Covalent Calculations with Applications to Crystal Packing (Tom Darden, OpenEye) 9:55-10:10am - New Features and Ongoing Developments in Forte (Francesco Evangelista, Emory) 10:10-10:30am - Coffee Break 10:30-11:10am - Psi4’s DFT and SAPT(DFT) Design Architecture: Successes, Failures, and Lessons (Daniel Smith, MolSSI) (slides) 11:10-11:25am - PyOptking: A New Geometry Optimizer for Psi4 (Rollin King, Bethel) (slides) 11:25-11:40am - Upcoming Infrastructure and API Changes in Conventional Coupled-Cluster (Andrew James, VT) 11:40-11:55am - A C++ Toolchain to Aid Debugging (Justin Turney, UGA) (slides) 12:00-1:00pm - Lunch 1:00-2:00pm - Psi4 SWOT Analysis and Strategic Planning 2:00-3:30pm - Break 3:30-5:30pm - Breakout Strategy Sessions 6:00pm - Dinner Saturday, November 4 9:00-10:30am - Reports from Breakout Groups

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v1.1 — May 2017

Documentation Installers Source Release Notes Advertised Version: 1.1 Continuous Version: 1.1 Release Date: 19 May 2017 Documentation: http://psicode.org/psi4manual/1.1/ Availability: Public, GitHub source, CMake build, Conda binary installers New Methods Added analytic RHF Hessians, conventional and density fitted. Added analytic RHF CCSD(T) gradients (no frozen core). Added functional-group and intramolecular symmetry-adapted perturbation theory (F/I-SAPT) capabilities, scripts, and tests. (DOIs: 10.1021/ct500724p, 10.1063/1.4927575) Added high-spin open-shell SAPT0. Note that Ind20,r (and exch counterpart) contains unrelaxed induction.

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Developers' Conference 2016 — UGA

PSI4 Developers' Conference Nov 2016 Meeting Summary The meeting was held Friday and Saturday, Nov 4-5, at CCQC at UGA featuring participants from 9 institutions. Emory University University of Georgia Virginia Tech Georgia Tech Florida State University Auburn University NIH Bethel OpenEye Agenda Friday, Nov 4 9:30am-10:00am: Coffee and Social 9:50am-10:00am: Welcome 10:00am-11:00am: Session 1 David Sherrill: Impact of the Psi4 Project Daniel G. A. Smith: Psi4: Benefits of Becoming a Library (demo) Andrew James: Making LibDPD Great Again 11:00am-11:15am: Coffee Break 11:15am-12:00pm: Session 2 Andrew Simmonett, Lori Burns, Justin Turney: Psi4 Then and Now (slides) Ryan Richard: Pulsar 12:00pm-1:30pm: Lunch provided by Dell - “Lunch and Learn” 11:15am-12:00pm: Session 3 Daniel Crawford: Software Institute Kevin Hannon: Parallel MCSCF Mike Zott: Psi4 and OpenMM 1:30pm-1:45pm: Lori Burns: Psi Licensing 1:45pm-2:00pm: David Sherrill: Psi Management Structure 2:45pm-3:00pm: Coffee Break 3:00pm-5:00pm: Breakout Sessions Ask an Expert Documentation Challenge Feature Requests Saturday, Nov 5

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v1.0 — July 2016

Documentation Installers Source Release Notes Advertised Version: 1.0 Continuous Version: 1.0 Release Date: 4 Jul 2016 Documentation: http://psicode.org/psi4manual/1.0.0/ Availability: Public, GitHub source, CMake build, Conda binary installers Psi4is, in many ways, a whole new package compared to Psi3. While some libraries and modules remain the same, the majority of the code has been rewritten from scratch based on a powerful set of new libraries written in C++. A totally new Python front-end makes Psi4incredibly user-friendly and automates many common tasks such as basis set extrapolation, composite methods, running the same computation on every molecule in a test set, etc.

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Developers' Conference 2015 — Emory

Meeting Summary The meeting was held Friday and Saturday, Nov 13-14, at Emory featuring participants from 7 institutions. 36 people attended in person at Emory. The following are outcomes of the meeting: The Ambit library seems to be working well for shared-memory systems. We will attempt to adopt Ambit for tensors in shared-memory and distributed-memory environments. We will aim to adopt Lightspeed when it becomes available. The Lightspeed classes can serve as a template for communications between modules in Psi4.

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Developers' Conference 2014 — GaTech

Meeting Time and Location The meeting was held from Friday, November 14, until Saturday, November 15 at Georgia Tech. Participating Institutions Georgia Tech Virginia Tech University of Georgia Emory University Chemical Semantics, Inc ETH, Zurich Auburn University NIH Florida State University Ataturk University, Turkey University of Tromso, Norway University of Memphis Agenda Friday, November 14 MoSE 4202A 10:00am-10:10am: Welcome and Introductions 10:10am-10:25am: David Sherrill: Response of the Community to Psi4 (slides) 10:25am-11:15am: Updates from developers: Daniel Crawford: PCMSolver and potential infrastructure changes (10 mins) (slides) Ugur Bozkaya: DF-GRAD (5 mins) Rollin King: Optimizer improvements, XML output (15 min) ([slides])(https://github.

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Beta5 — July 2013

Documentation Source Release Notes RN at GitHub link much better formatted than below. Advertised Version: 4.0b5 Continuous Version: 1.0b5 Release Date: 3 Jul 2013 Documentation: http://psicode.org/psi4manual/4.0b5/ Availability: Public, Sourceforge source, Autotools build, No binary This release adds a little additional functionality, fixes several bugs, improves the installation process and the documentation, and adds a couple of new built-in databases. It also includes some work-in-progress that will lead to improvements in the next release.

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Beta4 — Apr 2013

Documentataion Source Release Notes Advertised Version: 4.0b4 Continuous Version: 1.0b4 Release Date: 7 Apr 2013 Documentation: http://psicode.org/psi4manual/4.0b4/ Availability: Public, Sourceforge source, Autotools build, No binary The first public beta release includes all-new, very efficient density-fitted, shared-memory parallel code for Hartree-Fock, DFT, and MP2, and symmetry-adapted perturbation theory (SAPT). We also add new code for MP4, QCISD(T), and G2. New modules performing frozen natural orbital coupled-cluster have been added. Previous PSI3 functionality for coupled-cluster energies and properties, and arbitrary-order CI and MBPT energies is also available.

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Beta3 — Oct 2012

Documentation Source Release Notes Advertised Version: 4.0b3 Continuous Version: 1.0b3 Release Date: 23 Oct 2012 Documentation: http://psicode.org/psi4manual/4.0b3/ Availability: Private, No Sourceforge source, Autotools build, No binary This version of PSI contains the following features: Hartree-Fock, DFT, MP2, CI, CC, PSIMRCC, ADC(2), SAPT, DCFT, and optimized-orbital MP2 and MP3. Density-fitting is available for Hartree-Fock, DFT, MP2, and SAPT, and is much faster than the conventional algorithms. Most popular functionals are available, but only M05 and M05-2X are available among meta-GGA’s.

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Beta2 — May 2012

Documentation Source Release Notes Advertised Version: 4.0b2 Continuous Version: 1.0b2 Release Date: 6 May 2012 Documentation: http://psicode.org/psi4manual/4.0b2/ Availability: Private, No Sourceforge source, Autotools build, No binary The Beta2 release fixes the following bugs reported by beta testers: Boost library compilation inside PSI4 now uses the user’s PYTHON environmental variable, to help avoid the situation where one version of Python is used for Boost, and another for PSI4, leading to linker errors.

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Beta1 — Feb 2012

Source Release Notes Advertised Version: 4.0b1 Continuous Version: 1.0b1 Release Date: 2 Feb 2012 Documentation: None Availability: Private, No Sourceforge source, Autotools build, No binary

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