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oopmans' theorem 10:53 XES by Koopmans' theorem 11:37 Example: XES with src1r1 12:36 Koopmans' theorem with FON 13:45 State-specific methods (Delta-E) based on MOM algorithm 14:37 Maximum Overlap Method 17:20 MOM for core states 19:38 TDDFT Calculations using CVS or MOM reference 20:09 MOM and TDDFT - Example: Calculation of water XES by TD-DFT 21:45 TDDFT and TRNSS - Example: Calculation of water XAS by TD-DFT with TRNSS 23:23 TDDFT and TRNSS - recommendation 23:52 Correlated methods with core-valence separation: CVS-EOM-CC and CVS-ADC 24:04 Correlated methods 24:33 Correlated methods for excited states and ionized states 27:51 Problems with core states 28:56 Problem with continuum 30:37 Core-valence separation 33:04 CVS-EOM and CVS-ADC 34:20 fc-CVS-EOM-CC methods 35:48 CVS-EOM-CC methods - Available features 37:46 Examples 39:23 Examples: XAS 41:08 XAS - How to deploy 42:29 Examples: XES 43:33 XES - How to deploy 45:00 Example: RIXS 46:42 RIXS - How to deploy 48:29 Tricks-of-the-trade 51:04 Transient XAS-XPS 53:22 TR-XPS example 54:50 CVS-EOM-CC - Wrap up 55:32 Basis sets for core states 56:45 Conclusion 57:09 Thanks 58:51 Further reading 59:42 Learning about Q-Chem Question & Answers 1:00:22 Q&A - How reliable is the TDDFT method for core-excitation spectroscopy when we have more than one core orbitals? 1:01:25 Q&A - Is there a rationale to choose the shifting of spectra by 0.3 to 1eV? Why do we have an offset? 1:02:44 Q&A - Is there a script or option in Q-Chem to plot the excitation spectra from transition energies and intensities? 1:03:29 Q&A - What is the limit for the total number of electrons/basis functions for CVS-EOM-CCSD for computing XAS spectra? Would this work for transition metal ion complexes? 1:05:20 Q&A - Is the CVS-EOM-CCSD method applicable for the L3 edge XAS? 1:06:46 Q&A - How accurate are the EOM-CCSD methods for core-excited or ionized states of systems containing metals? 1:08:13 Q&A - Why can we freeze the core orbitals and still get an accurate result (such as for C, N, O example)? Shouldn't we consider all orbital relaxation effects? 1:10:51 You have mentioned EOM-MP2 in the beginning; have you benchmarked it for CVS applications? Slides from this presentation can be found at https://drive.google.com/open?id=19N4v7uf2Csu3TA5xqkPoyw6A5y4JIhwG Inputs can be found at https://drive.google.com/drive/folders/11LrYGUDCYraH26NG0BkeV4KsUO8-oOWy Please note the following: 1. Features in the input file, benzene_peakA_10st.in, will be available in the upcoming release. Computing this input file with Q-Chem 5.2.1 or lower will result in the following error message. “CC_EOM_RIXS 5 The $rem variable is recognized but its requested value "5" is not” 2. We recommend all coupled-cluster jobs should run with appropriate CC_MEMORY setting, at least 8000 (8GB), but preferably 16 GB, and in parallel, so they are not too slow.