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TDDFT-1D Convergence Issue
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8
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452
|
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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301
|
July 28, 2025
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Spin adapted-SF-DFT
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2
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292
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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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318
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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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217
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July 13, 2025
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FSM string distribution
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1
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214
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July 10, 2025
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Crash doing FSM
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3
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268
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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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243
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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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224
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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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636
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June 30, 2025
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Dipole Moments with MBD
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3
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228
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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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550
|
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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298
|
June 29, 2025
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Frequency calculations within PCM
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4
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284
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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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297
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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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1188
|
June 24, 2025
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Random failures with pFON
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9
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287
|
June 23, 2025
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Unexpected behavior with EDA + INPUT_BOHR
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1
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216
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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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202
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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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274
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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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339
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June 10, 2025
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Wierd error in LIBOPT3
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3
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286
|
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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366
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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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447
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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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288
|
May 31, 2025
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Open Shell MBD forces
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1
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287
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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375
|
May 31, 2025
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CCSD for core excited electrons
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5
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317
|
May 30, 2025
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Too large imaginary frequency
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1
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268
|
May 29, 2025
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CPSCF Failure error in Frequency calculations
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3
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326
|
May 27, 2025
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