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Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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3
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104
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October 30, 2020
|
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How to run Q-Chem on Azure Cloud
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1
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98
|
October 30, 2020
|
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Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
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0
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77
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October 28, 2020
|
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Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
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5
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94
|
October 28, 2020
|
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Restarting calculations and performing multi-step jobs
|
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2
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253
|
October 28, 2020
|
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Insuffcient virtual memory
|
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2
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64
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October 23, 2020
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Q-Chem user manual references
|
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2
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74
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October 23, 2020
|
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Composite QM methods
|
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1
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61
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October 11, 2020
|
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Unable to allocate requested memory in mega_alloc
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1
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91
|
October 10, 2020
|
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AIMD for reaction
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2
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93
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October 9, 2020
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How to set up a QM/MM-Ewald calculation
|
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1
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89
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September 8, 2020
|
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QM/MM energies within ONIOM and Janus schemes
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2
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106
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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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2
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159
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August 12, 2020
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QM/MM optimization
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3
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157
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August 11, 2020
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Size of molecular systems for NTOs analysis in TPA
|
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6
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105
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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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0
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84
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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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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
|
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
|
July 6, 2020
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
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2
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82
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July 8, 2020
|
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Is FNO approximation applicable to EOM-EE-CCSD?
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2
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82
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July 7, 2020
|
|
Resonances with projected-CAP
|
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1
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79
|
July 7, 2020
|
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What to do if Q-Chem can't determine orbital irrep?
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1
|
147
|
July 5, 2020
|
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If IQmol takes long to load on a Mac
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0
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88
|
July 5, 2020
|
|
How to plot diffuse orbitals in IQmol?
|
|
1
|
94
|
July 4, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
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0
|
69
|
July 4, 2020
|
|
How to compute photoionization cross sections
|
|
0
|
75
|
July 3, 2020
|
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How to compute Franck-Condon factors
|
|
0
|
103
|
July 3, 2020
|
