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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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334
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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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323
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September 4, 2025
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Transition (dipole) moment
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11
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4125
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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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195
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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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247
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August 28, 2025
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OPE Spectra with solvent
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1
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180
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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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345
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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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225
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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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371
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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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180
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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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931
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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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309
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August 18, 2025
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NTO Analysis
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9
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558
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August 17, 2025
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Crashed CASSCF TS optimization
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1
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208
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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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249
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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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376
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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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373
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August 4, 2025
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TDDFT-1D Convergence Issue
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8
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519
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July 30, 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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345
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July 28, 2025
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Spin adapted-SF-DFT
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2
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322
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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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410
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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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241
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July 13, 2025
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FSM string distribution
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1
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244
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July 10, 2025
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Crash doing FSM
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3
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309
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July 8, 2025
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Dynamics on core excited state
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2
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274
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July 1, 2025
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Unusual Queue Times on Q-Chem Server
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1
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245
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June 30, 2025
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ss-PCM performance in Q-Chem
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4
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701
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June 30, 2025
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Dipole Moments with MBD
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3
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264
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June 30, 2025
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Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
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4
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588
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June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
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333
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June 29, 2025
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