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OPE Spectra with solvent
|
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1
|
171
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
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6
|
331
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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215
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
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12
|
363
|
August 21, 2025
|
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Using DC vs HF-DFT
|
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2
|
173
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
|
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6
|
907
|
August 18, 2025
|
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Phase of NTO from hole.cube and elec.cube
|
|
8
|
301
|
August 18, 2025
|
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NTO Analysis
|
|
9
|
538
|
August 17, 2025
|
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Crashed CASSCF TS optimization
|
|
1
|
204
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
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2
|
239
|
August 10, 2025
|
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B3LYP+XDM and RI problem
|
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3
|
361
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
360
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
506
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
336
|
July 28, 2025
|
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Spin adapted-SF-DFT
|
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2
|
315
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
|
3
|
382
|
July 21, 2025
|
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Point charge handling in QChem
|
|
2
|
237
|
July 13, 2025
|
|
FSM string distribution
|
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1
|
235
|
July 10, 2025
|
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Crash doing FSM
|
|
3
|
296
|
July 8, 2025
|
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Dynamics on core excited state
|
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2
|
261
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
240
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
686
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
256
|
June 30, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
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4
|
576
|
June 29, 2025
|
|
Can't plot MO from .fchk generated from Q-Chem 6.2
|
|
1
|
320
|
June 29, 2025
|
|
Frequency calculations within PCM
|
|
4
|
304
|
June 27, 2025
|
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Fatal error in excited frequency
|
|
2
|
326
|
June 25, 2025
|
|
How to run wB97X-D3BJ or wB97X-D4?
|
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6
|
1376
|
June 24, 2025
|
|
Random failures with pFON
|
|
9
|
305
|
June 23, 2025
|
|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
243
|
June 20, 2025
|