Q-Chem Workshops

Q-Chem periodically hosts a variety of workshops and meetings for our developers and users. This page contains an archive of lecture recordings, lab exercises, and other relevant materials from previously-held Q-Chem workshops. Whether you have used Q-Chem for decades or days, we hope that you find these resources to be helpful in your research, learning, and teaching endeavors!

2024 Fall Q-Chem User Workshop

The 2024 Fall Q-Chem User Workshop took place on the morning of October 13th at Huanghai Hotel, from 9AM to 1PM, before the beginning of the ISTCP conference in Qingdao, China. This free workshop provided an introduction to several basic features within the Q-Chem software package, and included several hands-on exercises using IQmol, Q-Chem's free molecule visualizer and job server.

Slides and exercises from the workshop can be found below.

Workshop Materials

• IQmol
  • Lecture and Exercise Slides (PDF)
• DFT and EDA
  • Exercise Slides (PDF)
  • Geometries
    • h2.xyz
    • cu_h2.xyz
• Excited States
  • Lecture Slides (PDF)
  • Exercise Slides: CVS-EOM (PDF)
  • Exercise Slides: TDDFT (PDF)
  • Exercise Slides: EOM-SF (PDF)
  • Exercise Slides: EOM-EE (PDF)
  • Exercise Slides: EOM-EE 2PA (PDF)
  • Exercise Slides: EOM-EA and EOM-DEA (PDF)
  • Geometries
    • butadiene.xyz
    • formaldehyde.xyz
    • methylene.xyz
    • mgccmg_structure.xyz
    • mgoh_structure.xyz

2024 VWSCC Q-Chem Workshop

Q-Chem is pleased to have participated in the 2024 Virtual Winter School on Computational Chemistry, including a Q-Chem workshop! The 2024 VWSCC Q-Chem Workshop was held on February 1, 2024, and presents an introduction to several types of computational chemistry methods available in the Q-Chem package. The workshop included several lectures and exercises presented by the Q-Chem board and team.

Video recordings of all lectures are available for viewing below. Lectures with an associated set of labs or exercises are denoted with an asterisk (*). It is highly recommended that you download IQmol if you intend to work through the exercises.

Lecture Sessions

• Session 01: Introduction to IQmol (Andrew Gilbert) *
• Session 02: Computational Spectroscopy (Anna Krylov) *
• Session 03: Energy Decomposition Analysis (Yuezhi Mao) *
• Session 04: Session 4: Q-Chem: An Engine For Innovation (Martin Head-Gordon)

For questions, please post on the Q-Chem Talk Forum or contact our support team at support@q-chem.com.

2023 Q-Chem Developer Meeting

The 2023 Q-Chem Developer Meeting took place on December 17–18, 2023, at the University of California, Berkeley. This meeting focused on providing a gentle introduction to the process of developing within Q-Chem, and included lectures presented by the Q-Chem team and board members, tutorial sessions, and hands-on hackathon sessions.

Learning materials from this workshop are now available to all Q-Chem developers on our Trac page. For questions, please email shouck@q-chem.com.

2023 VWSCC Q-Chem Workshop

Q-Chem is pleased to have participated in the 2023 Virtual Winter School in Computational Chemistry, including a Q-Chem workshop! The 2023 VWSCC Q-Chem Workshop was held on February 9, 2023. The live sessions drew over 120 participants from across the globe, and many more were registered to attend asynchronously.

Videos of all lectures are available for viewing below. Lectures with an associated set of labs or exercises are denoted with an asterisk (*). It is highly recommended that you download IQmol if you intend to work through the exercises. All videos are reposted with permission from the VWSCC organizers.

Lecture Sessions

• Session 01: Introduction to Q-Chem (Shirin Faraji)
• Session 02: Introduction to IQmol (Shannon Houck) *
• Session 03: Density Functional Theory Overview (Martin Head-Gordon)
• Session 04: Geometry Optimization In Q-Chem (Peter McLaughlin) *
• Session 05: Energy Decomposition Analysis (Yuezhi Mao) *
• Session 06: Molecular Properties and Spectra Using DFT and TDDFT (Martin Head-Gordon) *
• Session 07: DFT and TDDFT Spectral Analysis Exercises (Leonardo dos Anjos Cunha and Juan Arias-Martinez)
• Session 08: Solvent Models (John Herbert)
• Session 09: Coupled Cluster Methods for Excited States to Model Spectroscopy (Anna Krylov) *
• Session 10: Introduction to CCEOM Exercises (George Baffour Pipim, Ronit Sarangi, Goran Giudetti, and Pawel Wojcik)
• Session 11: Results of CCEOM Exercises (Madhubani Mukherjee, Nayanthara Karippara Jayadev, Goran Giudetti, and Pawel Wojcik)
• Session 12: New Features in Q-Chem 6 (Andrew Gilbert)

For questions, please post on the Q-Chem Talk Forum or contact our support team at support@q-chem.com.