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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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221
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August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
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369
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August 21, 2025
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Using DC vs HF-DFT
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2
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177
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August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
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920
|
August 18, 2025
|
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Phase of NTO from hole.cube and elec.cube
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8
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304
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August 18, 2025
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Crashed CASSCF TS optimization
|
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1
|
206
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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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245
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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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370
|
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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365
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August 4, 2025
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Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
343
|
July 28, 2025
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Spin adapted-SF-DFT
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2
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318
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
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3
|
391
|
July 21, 2025
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Point charge handling in QChem
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2
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239
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July 13, 2025
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FSM string distribution
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1
|
241
|
July 10, 2025
|
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Crash doing FSM
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3
|
303
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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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268
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
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1
|
244
|
June 30, 2025
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ss-PCM performance in Q-Chem
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4
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691
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June 30, 2025
|
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Dipole Moments with MBD
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3
|
262
|
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
|
584
|
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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324
|
June 29, 2025
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Frequency calculations within PCM
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4
|
311
|
June 27, 2025
|
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Fatal error in excited frequency
|
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2
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331
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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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1395
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June 24, 2025
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Random failures with pFON
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9
|
308
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
|
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1
|
244
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
|
230
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
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2
|
308
|
June 11, 2025
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Optimal settings for large DFT calculations
|
|
1
|
363
|
June 10, 2025
|
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Wierd error in LIBOPT3
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3
|
307
|
June 5, 2025
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