1. William F. Polik Hope College MACTLAC, Oct 19-20 2018
Integrating Computational Chemistry throughout the Curriculum Using WebMO
William F. Polik
Hope College
MACTLAC, Oct

2. Outline Computational Chemistry using WebMO
Examples throughout the Curriculum
Hands-On Session using WebMO

3. Premise
Computational chemistry is a tool for understanding and predicting chemical behavior that all chemistry students should use throughout the curriculum.

4. ACS Guidelines
Computational Capabilities and Software. The ability to compute chemical properties and phenomena complements experimental work by enhancing understanding and providing predictive power. Students should have access to computing facilities and use computational chemistry software.
ACS Committee on Professional Training, ACS Guidelines for Undergraduate Chemistry Programs, p.8, 2015

5. History of Teaching Computational Chemistry at Hope College
Construct and diagonalize Huckel matrices
Use CaCHE workstations and computational chemistry into SDS
Development of WebMO version interface
Incorporation of computational chemistry using WebMO in SuperChem projects (2003), General Chemistry Lab (2007), Organic Chemistry Lab (2007), Inorganic Lecture (2007), Physical Chemistry Lecture (2008) and Lab (2012)

6. WebMO Interface www.webmo.net
J.R. Schmidt and W.F. Polik, WebMO Enterprise, version 18; WebMO LLC: Holland, MI, USA (2018)

7. WebMO in Textbooks

8. WebMO Advantages Single interface works throughout entire curriculum
Server-based design minimizes cost and maintenance; one license services entire Department
Works on all major PC (PC, Mac, Linux) and smartphones/tablets (iOS, Android) platforms
Web-interface means no software to install on student laptops or lab computers
Intuitive menus and defaults for beginners; full access to input/output for advanced users

9. General Chemistry
Students visualize molecular shapes, investigate VSEPR theory, and visualize molecular orbitals (bonds)

10. Organic Chemistry
Students visualize molecular conformations and study relative energetics

11. Organic and Physical Chemistry
Students visualize visualize molecular vibrations and interpret spectra

12. Organic, Inorganic, & Physical Chemistry
Students compute molecular orbitals to explain chemical bonding and reactivity

13. Inorganic Chemistry
Students visualize molecular symmetry elements

14. Physical Chemistry Lab
Compute HCl Potential Energy Surface and vibrational frequency
Compare basis sets and theories

15. SDS (“SuperChem”) Activities
Annual “Lowest CO Stretching Frequency” inter-collegiate contest!

16. Undergraduate Research Projects
Students use computation to support mechanisms and/or spectral assignments
Benjamin Pollack et al., "Differential Photochromic vs. Electrochromic Ring Opening of Quinazolinespirehexadi enenones",

17. Lessons Learned
Computational chemistry is a tool that is useful throughout the curriculum
A single interface minimizes student and faculty training
Web-based architecture minimizes cost and maintenance

18. WebMO “Hands-On” Workshop Topics
WebMO for Novices
Workflow: Login, Build Molecule, Submit Job, View Results username:demo password: demo
3-D Editor: atoms, bonds, clean-up click for atom, drag for bonds
Running various job types energy, optimize geometry, frequency, MO’s
Visualization
WebMO for Apple and Android Smartphones/Tablets
Install and use free app on your phone search for “webmo”

19. Acknowledgements Hope College Chemistry Students and Faculty
Nathan Vance (Hope College, Notre Dame) and JR Schmidt (Hope College, UW-Madison)
WebMO, LLC (