|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
792
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
301
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
291
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
403
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
361
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
479
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
300
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
308
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
554
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
542
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
289
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
358
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
316
|
September 24, 2025
|
|
Large system Hessian crash
|
|
2
|
360
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
515
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
349
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
759
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
366
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
357
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4235
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
222
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
268
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
195
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
6
|
383
|
August 22, 2025
|
|
Enforcing D2h during 2D PES_SCAN for cyclobutadiene
|
|
1
|
246
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
415
|
August 21, 2025
|
|
Using DC vs HF-DFT
|
|
2
|
205
|
August 20, 2025
|
|
STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
999
|
August 18, 2025
|
|
Phase of NTO from hole.cube and elec.cube
|
|
8
|
347
|
August 18, 2025
|
|
NTO Analysis
|
|
9
|
643
|
August 17, 2025
|