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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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1
|
413
|
August 28, 2025
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OPE Spectra with solvent
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1
|
380
|
August 27, 2025
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Q-Chem failing to recognize correct symmetry
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5
|
845
|
August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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461
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
849
|
August 21, 2025
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Using DC vs HF-DFT
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2
|
359
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
1414
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
|
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8
|
575
|
August 18, 2025
|
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Crashed CASSCF TS optimization
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1
|
415
|
August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
|
566
|
August 10, 2025
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B3LYP+XDM and RI problem
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3
|
669
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
|
793
|
August 4, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
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8
|
681
|
July 28, 2025
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Spin adapted-SF-DFT
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2
|
609
|
July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
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3
|
720
|
July 21, 2025
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Point charge handling in QChem
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2
|
411
|
July 13, 2025
|
|
FSM string distribution
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1
|
428
|
July 10, 2025
|
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Crash doing FSM
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3
|
578
|
July 8, 2025
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Dynamics on core excited state
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2
|
453
|
July 1, 2025
|
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Unusual Queue Times on Q-Chem Server
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1
|
435
|
June 30, 2025
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ss-PCM performance in Q-Chem
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|
4
|
1069
|
June 30, 2025
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Dipole Moments with MBD
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3
|
477
|
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
|
878
|
June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
604
|
June 29, 2025
|
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Frequency calculations within PCM
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4
|
560
|
June 27, 2025
|
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Fatal error in excited frequency
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2
|
710
|
June 25, 2025
|
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How to run wB97X-D3BJ or wB97X-D4?
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6
|
3539
|
June 24, 2025
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Random failures with pFON
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|
9
|
589
|
June 23, 2025
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Unexpected behavior with EDA + INPUT_BOHR
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1
|
432
|
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
|
411
|
June 19, 2025
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