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Crashed CASSCF TS optimization
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1
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195
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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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223
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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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340
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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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335
|
August 4, 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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319
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July 28, 2025
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Spin adapted-SF-DFT
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2
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300
|
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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335
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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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226
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July 13, 2025
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FSM string distribution
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1
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220
|
July 10, 2025
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Crash doing FSM
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3
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279
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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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248
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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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230
|
June 30, 2025
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ss-PCM performance in Q-Chem
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4
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654
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June 30, 2025
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Dipole Moments with MBD
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3
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240
|
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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561
|
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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302
|
June 29, 2025
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Frequency calculations within PCM
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4
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292
|
June 27, 2025
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Fatal error in excited frequency
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2
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312
|
June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1269
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June 24, 2025
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Random failures with pFON
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9
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291
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
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1
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231
|
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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208
|
June 19, 2025
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"TransDip" printed out in the vibrational analysis
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2
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283
|
June 11, 2025
|
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Optimal settings for large DFT calculations
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1
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351
|
June 10, 2025
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Wierd error in LIBOPT3
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3
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294
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
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3
|
384
|
June 4, 2025
|
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Temperature in Vibrationally resolved spectra calculations
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2
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294
|
May 31, 2025
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Open Shell MBD forces
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1
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295
|
May 31, 2025
|
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BASIS2 incompatible with GPUs
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8
|
386
|
May 31, 2025
|
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CCSD for core excited electrons
|
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5
|
321
|
May 30, 2025
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