|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
513
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
1099
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
593
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
560
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
5461
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
343
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
365
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
329
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
5
|
715
|
August 22, 2025
|
|
Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
|
1
|
404
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
709
|
August 21, 2025
|
|
Using DC vs HF-DFT
|
|
2
|
320
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
1295
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
498
|
August 18, 2025
|
|
NTO Analysis
|
|
9
|
1321
|
August 17, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
355
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
|
2
|
491
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
599
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
655
|
August 4, 2025
|
|
TDDFT-1D Convergence Issue
|
|
8
|
972
|
July 30, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
592
|
July 28, 2025
|
|
Spin adapted-SF-DFT
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|
2
|
538
|
July 22, 2025
|
|
How to calculate T-T absorption energy of excited T1 state
|
|
3
|
663
|
July 21, 2025
|
|
Point charge handling in QChem
|
|
2
|
363
|
July 13, 2025
|
|
FSM string distribution
|
|
1
|
376
|
July 10, 2025
|
|
Crash doing FSM
|
|
3
|
532
|
July 8, 2025
|
|
Dynamics on core excited state
|
|
2
|
414
|
July 1, 2025
|
|
Unusual Queue Times on Q-Chem Server
|
|
1
|
389
|
June 30, 2025
|
|
ss-PCM performance in Q-Chem
|
|
4
|
980
|
June 30, 2025
|
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Dipole Moments with MBD
|
|
3
|
423
|
June 30, 2025
|