Webinar 27: A Few Hidden Features in Q Chem
TABLE OF CONTENTS w/Timestamp Links: 2:30 Webinar Overview FEATURE 1: POTENTIAL ENERGY SCAN 3:01 Relaxed Potential Energy Scan 6:19 Frozen Potential Energy Scan 7:32 Restrained Potential Energy Scan 10:52 Restrained Geometry Optimization FEATURE 2: ELECTROSTATIC-POTNTIAL-DERIVED (ESP) CHARGES 11:50 Charge Populations in Q-Chem 14:40 ESP/RESP Charge Calculations 16:20 ESP Charges with different grids 17:44 ESP and RESP Charges 18:34 ESP Charges for TDDFT Excited States 20:22 ESP and RESP charges output FEATURE 3: DECOMPOSITION OF TDDFT EXCITATION ENERGIES 21:33 TDDFT Excitiation Energies 24:25 Sample Input: H2CO 28:18 Why is the triplet state lower in energy? 29:56 TDDFT with B3LYP functional vs. wB97X-D functional FEATURE 4: MULTIPLE-ENVIRONMENT SINGLE SYSTEM QM/MM 34:31 MESS / QM/MM: QM/MM calculations with a Fixed Geometry QM Region 36:20 MESS/ QM/MM: Fast Estimation of QM/MM Energy 37:59 Hydration Free Energy Calculations/Computational Strategy 39:57 QM/MM Hydration Free Energy Calculation - Compuational Efficiency 41:24 QM/MM Hydration Free Energy Calculation - Compuational Accuracy GENERAL RESEARCH INTEREST 43:58 What the Shao Research Group is Doing 46:11 Acknowledgements 49:04 Q&A Presenter: Prof. Yihan Shao Dr. Yihan Shao worked at Q-Chem from 2002 to 2016. Afterwards, he moved to the University of Oklahoma, where his research group continues developing QM/MM methodology. Here is a link to the power point slides for this presentation: http://www.q-chem.com/tutorial/PPTfor%20YouTubeTutorial-0218_YShao.pdf
TABLE OF CONTENTS w/Timestamp Links: 2:30 Webinar Overview FEATURE 1: POTENTIAL ENERGY SCAN 3:01 Relaxed Potential Energy Scan 6:19 Frozen Potential Energy Scan 7:32 Restrained Potential Energy Scan 10:52 Restrained Geometry Optimization FEATURE 2: ELECTROSTATIC-POTNTIAL-DERIVED (ESP) CHARGES 11:50 Charge Populations in Q-Chem 14:40 ESP/RESP Charge Calculations 16:20 ESP Charges with different grids 17:44 ESP and RESP Charges 18:34 ESP Charges for TDDFT Excited States 20:22 ESP and RESP charges output FEATURE 3: DECOMPOSITION OF TDDFT EXCITATION ENERGIES 21:33 TDDFT Excitiation Energies 24:25 Sample Input: H2CO 28:18 Why is the triplet state lower in energy? 29:56 TDDFT with B3LYP functional vs. wB97X-D functional FEATURE 4: MULTIPLE-ENVIRONMENT SINGLE SYSTEM QM/MM 34:31 MESS / QM/MM: QM/MM calculations with a Fixed Geometry QM Region 36:20 MESS/ QM/MM: Fast Estimation of QM/MM Energy 37:59 Hydration Free Energy Calculations/Computational Strategy 39:57 QM/MM Hydration Free Energy Calculation - Compuational Efficiency 41:24 QM/MM Hydration Free Energy Calculation - Compuational Accuracy GENERAL RESEARCH INTEREST 43:58 What the Shao Research Group is Doing 46:11 Acknowledgements 49:04 Q&A Presenter: Prof. Yihan Shao Dr. Yihan Shao worked at Q-Chem from 2002 to 2016. Afterwards, he moved to the University of Oklahoma, where his research group continues developing QM/MM methodology. Here is a link to the power point slides for this presentation: http://www.q-chem.com/tutorial/PPTfor%20YouTubeTutorial-0218_YShao.pdf