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Crashed CASSCF TS optimization
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1
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189
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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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217
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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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330
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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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315
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August 4, 2025
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TDDFT-1D Convergence Issue
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8
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461
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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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308
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July 28, 2025
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Spin adapted-SF-DFT
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2
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296
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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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327
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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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222
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July 13, 2025
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FSM string distribution
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1
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217
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July 10, 2025
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Crash doing FSM
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3
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273
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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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245
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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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227
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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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640
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June 30, 2025
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Dipole Moments with MBD
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3
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231
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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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555
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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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299
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June 29, 2025
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Frequency calculations within PCM
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4
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286
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June 27, 2025
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Fatal error in excited frequency
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2
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299
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June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1216
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June 24, 2025
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Random failures with pFON
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9
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288
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June 23, 2025
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Unexpected behavior with EDA + INPUT_BOHR
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1
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220
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June 20, 2025
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VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
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204
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June 19, 2025
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"TransDip" printed out in the vibrational analysis
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2
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278
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June 11, 2025
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Optimal settings for large DFT calculations
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1
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344
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June 10, 2025
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Wierd error in LIBOPT3
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3
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287
|
June 5, 2025
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Unable to diagonalize A-B due to excited-state dissociation
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3
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374
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June 4, 2025
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How to do PES of a specific singlet excited state
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2
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452
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June 2, 2025
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Temperature in Vibrationally resolved spectra calculations
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2
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290
|
May 31, 2025
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Open Shell MBD forces
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1
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290
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May 31, 2025
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