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Visualizing Frequencies from Partial Hessians calculation
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5
|
322
|
September 11, 2025
|
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Pump-probe NEXAFS (TR-XAS)
|
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8
|
717
|
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
|
340
|
September 10, 2025
|
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Which V-coupling value of energy transfer is correct?
|
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6
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329
|
September 4, 2025
|
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Transition (dipole) moment
|
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11
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4144
|
August 29, 2025
|
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Difference between TD-DFT and Internal Stability?
|
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1
|
200
|
August 28, 2025
|
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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
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1
|
254
|
August 28, 2025
|
|
OPE Spectra with solvent
|
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1
|
181
|
August 27, 2025
|
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Q-Chem failing to recognize correct symmetry
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6
|
352
|
August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
227
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
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12
|
374
|
August 21, 2025
|
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Using DC vs HF-DFT
|
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2
|
183
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
|
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6
|
937
|
August 18, 2025
|
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Phase of NTO from hole.cube and elec.cube
|
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8
|
315
|
August 18, 2025
|
|
NTO Analysis
|
|
9
|
570
|
August 17, 2025
|
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Crashed CASSCF TS optimization
|
|
1
|
213
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
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2
|
258
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
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3
|
379
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
376
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
529
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
351
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
324
|
July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
|
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3
|
419
|
July 21, 2025
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Point charge handling in QChem
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2
|
243
|
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
|
312
|
July 8, 2025
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Dynamics on core excited state
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2
|
274
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
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1
|
247
|
June 30, 2025
|
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ss-PCM performance in Q-Chem
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4
|
710
|
June 30, 2025
|
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Dipole Moments with MBD
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|
3
|
270
|
June 30, 2025
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