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Welcome to Q-Chem Talk
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1
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126
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July 1, 2020
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Frozen energy decomposition with ALMO-EDA(solv)
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3
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27
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January 25, 2021
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Specify "Unrestricted" for calculation with odd number of electrons
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3
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24
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January 23, 2021
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Understanding excited states degeneracies in TD-DFT calculations
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2
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54
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January 22, 2021
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wB97M-(2) calculation failed
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10
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56
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January 21, 2021
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PURECART flag in Qchem
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4
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39
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January 19, 2021
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SMD: Unrecognized solvent
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2
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16
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January 19, 2021
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Problem with user-defined force field
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3
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62
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January 6, 2021
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Manual specification of double hybrids
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3
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54
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January 2, 2021
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wB97X-D gave different energy by QChem
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3
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77
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December 30, 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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Geometry optimization with constrained DFT
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13
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142
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December 24, 2020
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ESP_CHARGES in Q-Chem
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5
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68
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December 23, 2020
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OPLSAA andheroget t
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1
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46
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December 17, 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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Plot both alpha and beta molecular orbitals as cube files
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1
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46
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December 7, 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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127
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December 6, 2020
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Orbital concepts in quantum chemistry
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0
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66
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December 6, 2020
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Failed to check the license
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2
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45
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December 5, 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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180
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December 3, 2020
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Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
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1
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58
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December 3, 2020
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Problem when zsh source qcenv.sh file
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2
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45
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November 30, 2020
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Symmetry of EOM-EE(EA)-CCSD
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1
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44
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November 30, 2020
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Missing output files with transmission calculation
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5
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51
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November 25, 2020
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Compute E-field at nuclear positions
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1
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58
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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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0
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49
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November 23, 2020
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Ssh connection from IQmol on Mac
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5
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76
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November 19, 2020
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Molden file for an excited state
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5
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121
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November 17, 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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SOC between lowest lying singlet and triplet excited state
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5
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108
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November 4, 2020
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