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Phase of NTO from hole.cube and elec.cube
|
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8
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269
|
August 18, 2025
|
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NTO Analysis
|
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9
|
485
|
August 17, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
191
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
|
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2
|
219
|
August 10, 2025
|
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B3LYP+XDM and RI problem
|
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3
|
338
|
August 10, 2025
|
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
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4
|
325
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
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8
|
467
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
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8
|
312
|
July 28, 2025
|
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Spin adapted-SF-DFT
|
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2
|
298
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
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3
|
329
|
July 21, 2025
|
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Point charge handling in QChem
|
|
2
|
224
|
July 13, 2025
|
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FSM string distribution
|
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1
|
219
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
275
|
July 8, 2025
|
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Dynamics on core excited state
|
|
2
|
246
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
230
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
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4
|
646
|
June 30, 2025
|
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Dipole Moments with MBD
|
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3
|
236
|
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
|
556
|
June 29, 2025
|
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Can't plot MO from .fchk generated from Q-Chem 6.2
|
|
1
|
300
|
June 29, 2025
|
|
Frequency calculations within PCM
|
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4
|
289
|
June 27, 2025
|
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Fatal error in excited frequency
|
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2
|
303
|
June 25, 2025
|
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How to run wB97X-D3BJ or wB97X-D4?
|
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6
|
1238
|
June 24, 2025
|
|
Random failures with pFON
|
|
9
|
288
|
June 23, 2025
|
|
Unexpected behavior with EDA + INPUT_BOHR
|
|
1
|
227
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
|
|
1
|
204
|
June 19, 2025
|
|
"TransDip" printed out in the vibrational analysis
|
|
2
|
278
|
June 11, 2025
|
|
Optimal settings for large DFT calculations
|
|
1
|
346
|
June 10, 2025
|
|
Wierd error in LIBOPT3
|
|
3
|
289
|
June 5, 2025
|
|
Unable to diagonalize A-B due to excited-state dissociation
|
|
3
|
375
|
June 4, 2025
|
|
How to do PES of a specific singlet excited state
|
|
2
|
455
|
June 2, 2025
|