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Q-Chem failing to recognize correct symmetry
|
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6
|
461
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
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1
|
289
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
503
|
August 21, 2025
|
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Using DC vs HF-DFT
|
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2
|
241
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
|
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6
|
1145
|
August 18, 2025
|
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Phase of NTO from hole.cube and elec.cube
|
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8
|
391
|
August 18, 2025
|
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NTO Analysis
|
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9
|
818
|
August 17, 2025
|
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Crashed CASSCF TS optimization
|
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1
|
262
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
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2
|
372
|
August 10, 2025
|
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B3LYP+XDM and RI problem
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3
|
461
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
510
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
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8
|
652
|
July 30, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
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8
|
421
|
July 28, 2025
|
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Spin adapted-SF-DFT
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2
|
382
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
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3
|
545
|
July 21, 2025
|
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Point charge handling in QChem
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2
|
287
|
July 13, 2025
|
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FSM string distribution
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1
|
299
|
July 10, 2025
|
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Crash doing FSM
|
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3
|
396
|
July 8, 2025
|
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Dynamics on core excited state
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2
|
322
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
|
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1
|
314
|
June 30, 2025
|
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ss-PCM performance in Q-Chem
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4
|
823
|
June 30, 2025
|
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Dipole Moments with MBD
|
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3
|
328
|
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
|
695
|
June 29, 2025
|
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
411
|
June 29, 2025
|
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Frequency calculations within PCM
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4
|
370
|
June 27, 2025
|
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Fatal error in excited frequency
|
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2
|
448
|
June 25, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
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6
|
2018
|
June 24, 2025
|
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Random failures with pFON
|
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9
|
393
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
306
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
|
|
1
|
296
|
June 19, 2025
|