|
Which V-coupling value of energy transfer is correct?
|
|
6
|
320
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4116
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
193
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
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1
|
245
|
August 28, 2025
|
|
OPE Spectra with solvent
|
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1
|
176
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
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6
|
341
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
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1
|
223
|
August 22, 2025
|
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
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12
|
370
|
August 21, 2025
|
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Using DC vs HF-DFT
|
|
2
|
178
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
921
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
306
|
August 18, 2025
|
|
NTO Analysis
|
|
9
|
551
|
August 17, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
207
|
August 14, 2025
|
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Quadrupole Tensor Calculation in TDDFT
|
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2
|
248
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
374
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
369
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
514
|
July 30, 2025
|
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Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
345
|
July 28, 2025
|
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Spin adapted-SF-DFT
|
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2
|
320
|
July 22, 2025
|
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How to calculate T-T absorption energy of excited T1 state
|
|
3
|
396
|
July 21, 2025
|
|
Point charge handling in QChem
|
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2
|
240
|
July 13, 2025
|
|
FSM string distribution
|
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1
|
244
|
July 10, 2025
|
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Crash doing FSM
|
|
3
|
307
|
July 8, 2025
|
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Dynamics on core excited state
|
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2
|
269
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
245
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
694
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
263
|
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
|
585
|
June 29, 2025
|
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Can't plot MO from .fchk generated from Q-Chem 6.2
|
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1
|
329
|
June 29, 2025
|
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Frequency calculations within PCM
|
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4
|
312
|
June 27, 2025
|