Thursday: |
8:55 – 9:00 |
Prof. Martin P. Head-Gordon, Ph.D. (University of California, Berkeley) Opening remarks |
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9:00 – 9:35 |
Prof. Peter M. W. Gill, Ph.D. (Australian National University) "Density functional perturbation theory: How to make a Silk Purse from a Sow's Ear" |
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9:35 –10:10 |
Prof. Martin P. Head-Gordon, Ph.D. (University of California, Berkeley) "What's new in Q-Chem 4.0: a perspective from Berkeley" |
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10:10–10:45 |
Prof. Anna Krylov, Ph.D. (University of Southern California) "Electronic structure calculations of open-shell and electronical excited species: EOM-CC family of methods" |
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10:45–11:00 |
Coffee Break |
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11:00–11:35 |
Prof. Lyudmila Slipchenko, Ph.D. (Purdue University) "The effective fragment potential method: theory and applications" |
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11:35–12:10 |
Dr. Jing Kong (Q-Chem, Inc.) "High performance DFT: fast numerical integration, electronic dispersion, and acceleration with parallel and GPU" |
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12:10– 1:30 |
Lunch |
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1:30 – 2:00 |
Installing software for the tutorials on laptops |
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2:00 – 2:15 |
Dr. Marek Freindorf (Q-Chem, Inc.) Q-Chem utility programs (QUI and Avogadro) |
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2:15 – 3:15 |
Dr. Marek Freindorf (Q-Chem, Inc.) DFT calculations using different functionals. Applications: geometry optimization, molecular vibrations, chemical reaction profiles, transition states, NMR shielding, NBO analysis |
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3:15 – 3:30 |
Coffee Break |
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3:30 – 4:30 |
Dr. Marek Freindorf (Q-Chem, Inc.) Post-HF calculations using the MP2, coupled cluster and TD-DFT methods. Applications: excitation energies, transition moments, potential energy surfaces in the ground and excited electronic states |
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4:30 – 5:05 |
Prof. Henry F. Schaefer III, Ph.D. (University of Georgia) "From Donor-Acceptor Complexes to Gallium Nitride Nanorods" |
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5:15 – 6:15 |
Poster session |
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Friday: |
9:00 – 9:35 |
Dr. Ryan P. Steele (Yale University) "Obtaining potentials quickly...and what to do with them" |
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9:35–10:10 |
Keith Lawler (University of California, Berkeley) "New developments in generalized valence bond perfect pairing methods for large molecules" |
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10:10–10:45 |
John Parkhill (University of California, Berkeley) "Increasingly perfect coupled cluster approximations to CASSCF: pairs, quadruples, hextuples" |
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10:45–11:00 |
Coffee Break |
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11:00–11:35 |
David Small (University of California, Berkeley) "Valence bond theory in Q-Chem: The coupled cluster valence bond method" |
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11:35–12:10 |
Eric Sundstrom (University of California, Berkeley) "LOBA: A localized orbital binding analysis for oxidation states in transition metal complexes" |
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12:10– 1:30 |
Lunch |
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1:30 – 2:05 |
Evgeny Epifanovsky (University of Southern California) "New libtensor library and new CC code" |
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2:05 – 3:05 |
Dr. Marek Freindorf (Q-Chem, Inc.) DFT calculations of intermolecular interactions. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects |
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3:05 – 3:20 |
Coffee Break |
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3:20 – 4:20 |
Dr. Marek Freindorf (Q-Chem, Inc.) Combined QM/MM using DFT and the fixed protein matrix. Applications: geometry optimization of an active site inside a protein, molecular vibrations of the active site, electrostatic potential of the active site, drug-protein interaction energies |
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4:20 – 4:25 |
Dr. Marek Freindorf (Q-Chem, Inc.) Closing remarks |
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