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Welcome to Q-Chem Talk
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2
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105
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July 1, 2020
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Problem when zsh source qcenv.sh file
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3
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9
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November 30, 2020
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Symmetry of EOM-EE(EA)-CCSD
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2
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2
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November 30, 2020
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Missing output files with transmission calculation
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6
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25
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November 25, 2020
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Geometry optimization with constrained DFT
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9
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61
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November 24, 2020
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Compute E-field at nuclear positions
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2
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27
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November 24, 2020
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Webinar 45 by Maximilian Menger and Vale Cofer-Shabica: Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more
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1
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18
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November 23, 2020
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Ssh connection from IQmol on Mac
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6
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45
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November 19, 2020
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Molden file for an excited state
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6
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92
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November 17, 2020
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Geometry optimization of clusters with translational and rotational coordinates
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1
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33
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November 16, 2020
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SOC between lowest lying singlet and triplet excited state
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6
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69
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November 4, 2020
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Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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4
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69
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October 30, 2020
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How to run Q-Chem on Azure Cloud
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2
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73
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October 30, 2020
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Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
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1
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43
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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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6
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55
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October 28, 2020
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Restarting calculations and performing multi-step jobs
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3
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194
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October 28, 2020
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Insuffcient virtual memory
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3
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47
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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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54
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October 23, 2020
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Composite QM methods
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2
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41
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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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60
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October 10, 2020
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AIMD for reaction
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3
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70
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October 9, 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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77
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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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73
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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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81
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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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135
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August 12, 2020
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QM/MM optimization
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4
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136
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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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91
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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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72
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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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141
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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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86
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July 27, 2020
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