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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
|
533
|
September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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281
|
September 27, 2025
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Too many atoms of one type in orbmat
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9
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341
|
September 25, 2025
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Large system Hessian crash
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2
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351
|
September 24, 2025
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A question about exploring a transition state
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4
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504
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September 15, 2025
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Visualizing Frequencies from Partial Hessians calculation
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5
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341
|
September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
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743
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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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358
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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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347
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September 4, 2025
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Transition (dipole) moment
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11
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4202
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August 29, 2025
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Difference between TD-DFT and Internal Stability?
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1
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214
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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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263
|
August 28, 2025
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OPE Spectra with solvent
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1
|
190
|
August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
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372
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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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237
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
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406
|
August 21, 2025
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Using DC vs HF-DFT
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2
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197
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August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
978
|
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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340
|
August 18, 2025
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Crashed CASSCF TS optimization
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1
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223
|
August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
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285
|
August 10, 2025
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B3LYP+XDM and RI problem
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3
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398
|
August 10, 2025
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
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427
|
August 4, 2025
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Is it possible to plot transition densities between TDDFT excited states
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8
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366
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
334
|
July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
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3
|
451
|
July 21, 2025
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Point charge handling in QChem
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2
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250
|
July 13, 2025
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FSM string distribution
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1
|
254
|
July 10, 2025
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Crash doing FSM
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3
|
330
|
July 8, 2025
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Dynamics on core excited state
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2
|
282
|
July 1, 2025
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