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B3LYP+XDM and RI problem
|
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3
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329
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
312
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
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8
|
453
|
July 30, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
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8
|
305
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
292
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
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3
|
320
|
July 21, 2025
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Point charge handling in QChem
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2
|
218
|
July 13, 2025
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FSM string distribution
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1
|
214
|
July 10, 2025
|
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Crash doing FSM
|
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3
|
271
|
July 8, 2025
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Dynamics on core excited state
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2
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243
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
|
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1
|
225
|
June 30, 2025
|
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ss-PCM performance in Q-Chem
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4
|
638
|
June 30, 2025
|
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Dipole Moments with MBD
|
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3
|
230
|
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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552
|
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
|
June 27, 2025
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Fatal error in excited frequency
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2
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297
|
June 25, 2025
|
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1202
|
June 24, 2025
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Random failures with pFON
|
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9
|
288
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
|
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1
|
218
|
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
|
203
|
June 19, 2025
|
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"TransDip" printed out in the vibrational analysis
|
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2
|
274
|
June 11, 2025
|
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Optimal settings for large DFT calculations
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1
|
340
|
June 10, 2025
|
|
Wierd error in LIBOPT3
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3
|
286
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
|
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3
|
368
|
June 4, 2025
|
|
How to do PES of a specific singlet excited state
|
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2
|
448
|
June 2, 2025
|
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Temperature in Vibrationally resolved spectra calculations
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2
|
289
|
May 31, 2025
|
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Open Shell MBD forces
|
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1
|
289
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
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8
|
378
|
May 31, 2025
|
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CCSD for core excited electrons
|
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5
|
318
|
May 30, 2025
|