Transition (dipole) moment
|
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11
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3835
|
August 29, 2025
|
Difference between TD-DFT and Internal Stability?
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1
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139
|
August 28, 2025
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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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1
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177
|
August 28, 2025
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OPE Spectra with solvent
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1
|
122
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August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
|
224
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August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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135
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
261
|
August 21, 2025
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Using DC vs HF-DFT
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2
|
123
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August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
809
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August 18, 2025
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Phase of NTO from hole.cube and elec.cube
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8
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231
|
August 18, 2025
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Crashed CASSCF TS optimization
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1
|
154
|
August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
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168
|
August 10, 2025
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B3LYP+XDM and RI problem
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3
|
288
|
August 10, 2025
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
|
264
|
August 4, 2025
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Is it possible to plot transition densities between TDDFT excited states
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8
|
258
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July 28, 2025
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Spin adapted-SF-DFT
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2
|
239
|
July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
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3
|
235
|
July 21, 2025
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Point charge handling in QChem
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2
|
185
|
July 13, 2025
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FSM string distribution
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1
|
174
|
July 10, 2025
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Crash doing FSM
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3
|
227
|
July 8, 2025
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Dynamics on core excited state
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2
|
214
|
July 1, 2025
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Unusual Queue Times on Q-Chem Server
|
|
1
|
194
|
June 30, 2025
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ss-PCM performance in Q-Chem
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4
|
334
|
June 30, 2025
|
Dipole Moments with MBD
|
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3
|
197
|
June 30, 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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4
|
509
|
June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
248
|
June 29, 2025
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Frequency calculations within PCM
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4
|
242
|
June 27, 2025
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Fatal error in excited frequency
|
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2
|
254
|
June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
|
999
|
June 24, 2025
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Random failures with pFON
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9
|
247
|
June 23, 2025
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