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SSinAO exceeds the full AO span, which should be impossible
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5
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81
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June 18, 2024
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Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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1
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101
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June 17, 2024
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SCF Convergence Tips for High-Energy BOMD Jobs?
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3
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106
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June 15, 2024
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Diabatic coupling constant using fragment charge difference method
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3
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109
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June 14, 2024
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Problem with ROKS geometry optimization
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4
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124
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June 14, 2024
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IRC in Z-matrix coordinates
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1
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85
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June 11, 2024
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Fchk file size increased with Q-Chem 6.1?
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2
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89
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June 11, 2024
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Calculation of circular dichroism (CD)
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1
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101
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June 9, 2024
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RAS-2SF calculations for different states
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4
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110
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June 7, 2024
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The combination of Non-Local Correlation with other functionals
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5
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91
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June 7, 2024
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Plotting electrostatic potentials
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8
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454
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June 6, 2024
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Calculating Intramolecular interactions
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3
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114
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June 1, 2024
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
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123
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June 1, 2024
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CDFT + NCI Plots
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1
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89
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May 31, 2024
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G-tensor calcultion
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1
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111
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May 28, 2024
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Problematic description in SolventName
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1
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113
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May 26, 2024
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Scf convergence issue
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9
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154
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May 27, 2024
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Non-adiabatic coupling in EOM-CCSD
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3
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92
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May 24, 2024
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Error in FSM method
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3
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87
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May 23, 2024
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Nonadiabatic Coupling using SF-TDDFT method
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2
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143
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May 20, 2024
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Error while running an excited state frequency job calculation using the TDDFT method
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2
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141
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May 19, 2024
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ALMO-EDA with user-defined basis
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1
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129
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May 16, 2024
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EDA 2 calculation not converging
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6
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401
|
May 17, 2024
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Q-Chem Webinar 72
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4
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115
|
May 17, 2024
|
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SMD/SM12 solvation model
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3
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139
|
May 16, 2024
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Simulate UV-Vis spectra using SF-TDDFT
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5
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186
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May 15, 2024
|
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Asci / active size
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2
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346
|
May 14, 2024
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FNO along with single prec
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3
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137
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May 11, 2024
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User-defined basis
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2
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113
|
May 10, 2024
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How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
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7
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170
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May 2, 2024
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