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Welcome to Q-Chem Talk
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1
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1323
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July 1, 2020
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Binding Energy Calculation Using CCSD(T) and EOM-CCSD
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1
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34
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April 26, 2024
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Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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0
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19
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April 25, 2024
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SMD/SM12 solvation model
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2
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36
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April 25, 2024
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CPSCF failed to converge
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2
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48
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April 25, 2024
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Unexpected ROKS difference density
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13
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197
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April 25, 2024
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wB97M-V for excited states
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4
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62
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April 23, 2024
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SAPT calculation error
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4
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81
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April 23, 2024
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Cuda_error_out_of_memory
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9
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45
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April 23, 2024
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Wrong scf solution in the presence of effective fragments
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9
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57
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April 22, 2024
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SCF failed to converge
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7
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206
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April 17, 2024
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Global density dependent (GDD) tuning procedure
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3
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65
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April 17, 2024
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Keywords for finding the strength value using SF-TDDFT method
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7
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188
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April 17, 2024
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Optimization energies in IQmol
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2
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36
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April 16, 2024
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Is this too little resources
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3
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43
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April 15, 2024
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Qm/mm calculation
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2
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76
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April 9, 2024
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Spin-Orbit coupling with SF-TDDFT
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0
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66
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April 9, 2024
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Potential energy scan with vertical excitations
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1
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56
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April 9, 2024
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XDM fails with user defined basis set in $basis
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7
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140
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April 8, 2024
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Excited state optimization using qm/mm method
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1
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69
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April 6, 2024
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"NAN Convergence criterion met"
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3
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395
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April 5, 2024
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Q-Chem on Mac/M2 processors
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8
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430
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April 4, 2024
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Error in RAS-3SF
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0
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55
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April 3, 2024
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Nonadiabatic coupling calculations
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2
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75
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April 3, 2024
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Finding Max and Min values of avg local ionisation energy from a cube file
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1
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63
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April 2, 2024
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Increasing threshold for oscillator strength
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1
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75
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March 30, 2024
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Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
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7
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175
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March 29, 2024
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How to run DEA-CCSD calculations
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5
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128
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March 28, 2024
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Screened range separation hybrid
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4
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78
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March 28, 2024
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IQmol: Bond length & angle information
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2
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75
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March 28, 2024
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