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Large system Hessian crash
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2
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340
|
September 24, 2025
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A question about exploring a transition state
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4
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482
|
September 15, 2025
|
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Visualizing Frequencies from Partial Hessians calculation
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5
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324
|
September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
|
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8
|
721
|
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
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343
|
September 10, 2025
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Which V-coupling value of energy transfer is correct?
|
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6
|
332
|
September 4, 2025
|
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Transition (dipole) moment
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11
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4149
|
August 29, 2025
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Difference between TD-DFT and Internal Stability?
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1
|
204
|
August 28, 2025
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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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1
|
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
|
229
|
August 22, 2025
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|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
381
|
August 21, 2025
|
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Using DC vs HF-DFT
|
|
2
|
185
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
940
|
August 18, 2025
|
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Phase of NTO from hole.cube and elec.cube
|
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8
|
323
|
August 18, 2025
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NTO Analysis
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9
|
579
|
August 17, 2025
|
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Crashed CASSCF TS optimization
|
|
1
|
214
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
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2
|
260
|
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
|
383
|
August 4, 2025
|
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TDDFT-1D Convergence Issue
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8
|
532
|
July 30, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
353
|
July 28, 2025
|
|
Spin adapted-SF-DFT
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2
|
325
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
|
3
|
422
|
July 21, 2025
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Point charge handling in QChem
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2
|
244
|
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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Unusual Queue Times on Q-Chem Server
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1
|
249
|
June 30, 2025
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