|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
352
|
October 16, 2025
|
|
RI worsens SCF timings
|
|
4
|
452
|
October 16, 2025
|
|
EOMCCSDT calculations
|
|
2
|
380
|
September 29, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
513
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
284
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
322
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
497
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
349
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
808
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
323
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
303
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
422
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
376
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
499
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
309
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
322
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
583
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
561
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
305
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
382
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
329
|
September 24, 2025
|
|
Large system Hessian crash
|
|
2
|
378
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
543
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
369
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
775
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
379
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
367
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4294
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
240
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
279
|
August 28, 2025
|