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Welcome to Q-Chem Talk
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2
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79
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July 1, 2020
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SOC between lowest lying singlet and triplet excited state
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1
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1
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October 23, 2020
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Molden file for an excited state
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2
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13
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October 23, 2020
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Insuffcient virtual memory
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3
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14
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October 23, 2020
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Q-Chem user manual references
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3
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33
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October 23, 2020
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Composite QM methods
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2
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27
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October 11, 2020
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Unable to allocate requested memory in mega_alloc
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2
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30
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October 10, 2020
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AIMD for reaction
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3
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50
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October 9, 2020
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How to run Q-Chem on Azure Cloud
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1
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42
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September 29, 2020
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Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
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3
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50
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September 28, 2020
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How to set up a QM/MM-Ewald calculation
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2
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57
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September 8, 2020
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QM/MM energies within ONIOM and Janus schemes
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3
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74
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September 4, 2020
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How to compute SOCs and how to make sense out of them
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3
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105
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August 12, 2020
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QM/MM optimization
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4
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109
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August 11, 2020
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Size of molecular systems for NTOs analysis in TPA
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7
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78
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August 10, 2020
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Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
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1
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58
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August 5, 2020
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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3
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93
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July 30, 2020
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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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2
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62
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July 27, 2020
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Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
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4
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95
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July 13, 2020
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Restarting calculations and performing multi-step jobs
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1
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120
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July 7, 2020
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How to get quality graphics from IQmol
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1
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88
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July 9, 2020
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How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
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1
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61
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July 6, 2020
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How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
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1
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69
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July 6, 2020
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How are densities (and spin densities) plotted in EOM calculations?
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3
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57
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July 8, 2020
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Is FNO approximation applicable to EOM-EE-CCSD?
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3
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55
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July 7, 2020
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Resonances with projected-CAP
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2
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57
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July 7, 2020
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What to do if Q-Chem can't determine orbital irrep?
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2
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98
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July 5, 2020
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If IQmol takes long to load on a Mac
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1
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60
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July 5, 2020
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How to plot diffuse orbitals in IQmol?
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2
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63
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July 4, 2020
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How to use single precision in CC/EOM-CC calculations
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1
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44
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July 4, 2020
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