|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
712
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
336
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
327
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4131
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
195
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
249
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
180
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
6
|
346
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
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1
|
226
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
373
|
August 21, 2025
|
|
Using DC vs HF-DFT
|
|
2
|
181
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
933
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
311
|
August 18, 2025
|
|
NTO Analysis
|
|
9
|
564
|
August 17, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
208
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
|
2
|
253
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
376
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
374
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
523
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
347
|
July 28, 2025
|
|
Spin adapted-SF-DFT
|
|
2
|
322
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
|
3
|
410
|
July 21, 2025
|
|
Point charge handling in QChem
|
|
2
|
241
|
July 13, 2025
|
|
FSM string distribution
|
|
1
|
244
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
309
|
July 8, 2025
|
|
Dynamics on core excited state
|
|
2
|
274
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
245
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
704
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
265
|
June 30, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
|
4
|
588
|
June 29, 2025
|