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How to find the radial shells?
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1
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299
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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307
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September 30, 2025
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Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
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7
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550
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September 29, 2025
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
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541
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September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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285
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September 27, 2025
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Too many atoms of one type in orbmat
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9
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348
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September 25, 2025
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Large system Hessian crash
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2
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359
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September 24, 2025
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A question about exploring a transition state
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4
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508
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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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346
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September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
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747
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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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364
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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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351
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September 4, 2025
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Transition (dipole) moment
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11
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4218
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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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219
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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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267
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August 28, 2025
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OPE Spectra with solvent
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1
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193
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August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
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379
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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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244
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August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
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411
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August 21, 2025
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Using DC vs HF-DFT
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2
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201
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August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
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994
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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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344
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August 18, 2025
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Crashed CASSCF TS optimization
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1
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224
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August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
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291
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August 10, 2025
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B3LYP+XDM and RI problem
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3
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403
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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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437
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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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371
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July 28, 2025
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Spin adapted-SF-DFT
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2
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336
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July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
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3
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462
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July 21, 2025
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Point charge handling in QChem
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2
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255
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July 13, 2025
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