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How to calculate T-T absorption energy of excited T1 state
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3
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307
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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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215
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July 13, 2025
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FSM string distribution
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1
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207
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July 10, 2025
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Crash doing FSM
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3
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265
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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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241
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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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220
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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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598
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June 30, 2025
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Dipole Moments with MBD
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3
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224
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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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548
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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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294
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June 29, 2025
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Frequency calculations within PCM
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4
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280
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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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295
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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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1167
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June 24, 2025
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Random failures with pFON
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9
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285
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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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215
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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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201
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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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273
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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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338
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June 10, 2025
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Wierd error in LIBOPT3
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3
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282
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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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363
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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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429
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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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286
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May 31, 2025
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Open Shell MBD forces
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1
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283
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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369
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May 31, 2025
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CCSD for core excited electrons
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5
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315
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May 30, 2025
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Too large imaginary frequency
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1
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266
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May 29, 2025
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CPSCF Failure error in Frequency calculations
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3
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323
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May 27, 2025
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SCF convergence problem
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4
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392
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May 26, 2025
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Crash during QMMM calculations
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6
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558
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May 25, 2025
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Getting whole set of OPDMs and Dyson orbitals
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2
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444
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May 23, 2025
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