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Unkown error encountered in a ET coupling calculation using CC2
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1
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348
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October 1, 2025
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EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
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1
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469
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October 1, 2025
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How to find the radial shells?
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1
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294
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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303
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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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537
|
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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533
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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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281
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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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340
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September 25, 2025
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Fuller context of error messages
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1
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309
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September 24, 2025
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Large system Hessian crash
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2
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351
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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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503
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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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340
|
September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
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742
|
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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356
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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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345
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September 4, 2025
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Transition (dipole) moment
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11
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4200
|
August 29, 2025
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Difference between TD-DFT and Internal Stability?
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1
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213
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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
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August 28, 2025
|
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OPE Spectra with solvent
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1
|
189
|
August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
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369
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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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236
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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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403
|
August 21, 2025
|
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Using DC vs HF-DFT
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2
|
196
|
August 20, 2025
|
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
976
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
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8
|
338
|
August 18, 2025
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NTO Analysis
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9
|
615
|
August 17, 2025
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Crashed CASSCF TS optimization
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1
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222
|
August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
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283
|
August 10, 2025
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B3LYP+XDM and RI problem
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3
|
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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426
|
August 4, 2025
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