|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
726
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
346
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
335
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4168
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
206
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
258
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
184
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
6
|
357
|
August 22, 2025
|
|
Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
|
1
|
232
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
390
|
August 21, 2025
|
|
Using DC vs HF-DFT
|
|
2
|
186
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
948
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
329
|
August 18, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
215
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
|
2
|
267
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
385
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
391
|
August 4, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
357
|
July 28, 2025
|
|
Spin adapted-SF-DFT
|
|
2
|
326
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
|
3
|
423
|
July 21, 2025
|
|
Point charge handling in QChem
|
|
2
|
245
|
July 13, 2025
|
|
FSM string distribution
|
|
1
|
249
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
315
|
July 8, 2025
|
|
Dynamics on core excited state
|
|
2
|
278
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
252
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
719
|
June 30, 2025
|
|
Dipole Moments with MBD
|
|
3
|
277
|
June 30, 2025
|
|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
|
|
4
|
598
|
June 29, 2025
|
|
Can't plot MO from .fchk generated from Q-Chem 6.2
|
|
1
|
340
|
June 29, 2025
|
|
Frequency calculations within PCM
|
|
4
|
319
|
June 27, 2025
|