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Fuller context of error messages
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1
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298
|
September 24, 2025
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Large system Hessian crash
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2
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341
|
September 24, 2025
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A question about exploring a transition state
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4
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483
|
September 15, 2025
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Visualizing Frequencies from Partial Hessians calculation
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5
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326
|
September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
|
725
|
September 10, 2025
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How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
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3
|
344
|
September 10, 2025
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Which V-coupling value of energy transfer is correct?
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6
|
333
|
September 4, 2025
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Transition (dipole) moment
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11
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4163
|
August 29, 2025
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Difference between TD-DFT and Internal Stability?
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1
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205
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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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256
|
August 28, 2025
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OPE Spectra with solvent
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1
|
182
|
August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
|
355
|
August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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230
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
387
|
August 21, 2025
|
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Using DC vs HF-DFT
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2
|
186
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
944
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
|
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8
|
327
|
August 18, 2025
|
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NTO Analysis
|
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9
|
583
|
August 17, 2025
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Crashed CASSCF TS optimization
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1
|
214
|
August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
|
262
|
August 10, 2025
|
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B3LYP+XDM and RI problem
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3
|
382
|
August 10, 2025
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
|
385
|
August 4, 2025
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TDDFT-1D Convergence Issue
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8
|
534
|
July 30, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
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8
|
353
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
326
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
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3
|
422
|
July 21, 2025
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Point charge handling in QChem
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2
|
245
|
July 13, 2025
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FSM string distribution
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1
|
248
|
July 10, 2025
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Crash doing FSM
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3
|
314
|
July 8, 2025
|
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Dynamics on core excited state
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2
|
277
|
July 1, 2025
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