|
Are there specific command to print the gradient matrix?
|
|
6
|
415
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
368
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
487
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
306
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
320
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
571
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
552
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
300
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
373
|
September 25, 2025
|
|
Large system Hessian crash
|
|
2
|
364
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
535
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
361
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
766
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
373
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
362
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4263
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
229
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
274
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
200
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
6
|
394
|
August 22, 2025
|
|
Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
|
1
|
253
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
432
|
August 21, 2025
|
|
Using DC vs HF-DFT
|
|
2
|
213
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
1017
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
354
|
August 18, 2025
|
|
Crashed CASSCF TS optimization
|
|
1
|
231
|
August 14, 2025
|
|
Quadrupole Tensor Calculation in TDDFT
|
|
2
|
308
|
August 10, 2025
|
|
B3LYP+XDM and RI problem
|
|
3
|
411
|
August 10, 2025
|
|
Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
|
|
4
|
448
|
August 4, 2025
|
|
Is it possible to plot transition densities between TDDFT excited states
|
|
8
|
381
|
July 28, 2025
|