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About the How To category
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0
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57
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July 1, 2020
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Running QM/MM via NAMD
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0
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55
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December 24, 2020
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Optimization with constraint to hold atoms on a plane
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3
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46
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December 10, 2020
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Orbital concepts in quantum chemistry
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0
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67
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December 6, 2020
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Geometry optimization of clusters with translational and rotational coordinates
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0
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56
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November 16, 2020
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Restarting calculations and performing multi-step jobs
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2
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253
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October 28, 2020
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How to compute SOCs and how to make sense out of them
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2
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159
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August 12, 2020
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
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198
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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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1
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125
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July 27, 2020
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How to get quality graphics from IQmol
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0
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156
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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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0
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91
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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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0
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100
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July 6, 2020
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If IQmol takes long to load on a Mac
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0
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88
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July 5, 2020
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How to use single precision in CC/EOM-CC calculations
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0
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69
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July 4, 2020
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How to compute photoionization cross sections
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0
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75
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July 3, 2020
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How to compute Franck-Condon factors
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0
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103
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July 3, 2020
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How to troubleshoot EOM calculations
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0
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108
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July 3, 2020
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