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Multiple simultaneous Field_Types?
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3
|
304
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
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7
|
542
|
September 29, 2025
|
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
|
536
|
September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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282
|
September 27, 2025
|
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Too many atoms of one type in orbmat
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9
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343
|
September 25, 2025
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Large system Hessian crash
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2
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352
|
September 24, 2025
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A question about exploring a transition state
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4
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505
|
September 15, 2025
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Visualizing Frequencies from Partial Hessians calculation
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5
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342
|
September 11, 2025
|
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Pump-probe NEXAFS (TR-XAS)
|
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8
|
743
|
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
|
360
|
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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348
|
September 4, 2025
|
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Transition (dipole) moment
|
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11
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4206
|
August 29, 2025
|
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Difference between TD-DFT and Internal Stability?
|
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1
|
215
|
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
|
191
|
August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
|
374
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
238
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
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12
|
407
|
August 21, 2025
|
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Using DC vs HF-DFT
|
|
2
|
199
|
August 20, 2025
|
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STATE_ANALYSIS incompatibilities with TD-DFT
|
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6
|
980
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
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8
|
341
|
August 18, 2025
|
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Crashed CASSCF TS optimization
|
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1
|
223
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
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2
|
286
|
August 10, 2025
|
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B3LYP+XDM and RI problem
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3
|
400
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
432
|
August 4, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
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8
|
367
|
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
|
459
|
July 21, 2025
|
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Point charge handling in QChem
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2
|
253
|
July 13, 2025
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FSM string distribution
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1
|
254
|
July 10, 2025
|