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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
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96
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April 12, 2025
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2D- Excited state Scan
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1
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91
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April 10, 2025
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Different bend frequencies for a D_{infty h} tri-atomic
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5
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96
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April 10, 2025
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Complete Basis Set Extrapolation
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1
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196
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April 3, 2025
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CASSCF optimization file read error; PES scans
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4
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116
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March 31, 2025
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wb97M-v convergence issue
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3
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211
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March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
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112
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March 31, 2025
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Q-chem error message
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2
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101
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March 29, 2025
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TSVDW forces errors
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1
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89
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March 28, 2025
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Non adiabatic coupling
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1
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94
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March 26, 2025
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Does Q-Chem Support MRSF-TDDFT?
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2
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143
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March 25, 2025
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RASCI from CASSCF orbitals
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1
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101
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March 21, 2025
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What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2
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165
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March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
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149
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March 21, 2025
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How to interpret non adiabati coupling output
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3
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179
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March 21, 2025
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Frequency calculation
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4
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113
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March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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110
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March 20, 2025
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Excited state optimisation and frequency
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1
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113
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March 19, 2025
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NMR jobs with triplet ground states
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7
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528
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March 19, 2025
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Creation of wfx files
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4
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144
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March 18, 2025
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T1 optimization in solution
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12
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238
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March 18, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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2
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166
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March 15, 2025
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
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135
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March 13, 2025
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Vertical models of PES
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4
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102
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March 12, 2025
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Dispersion correction
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11
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162
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February 27, 2025
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Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
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3
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184
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February 20, 2025
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Setting up cluster in IQmol: host not found
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2
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124
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February 20, 2025
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Best method for large systems
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9
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192
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February 20, 2025
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NTOs between triplet excited states
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2
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124
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February 19, 2025
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Oscillator strength formula
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3
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569
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February 13, 2025
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