|
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
|
|
4
|
312
|
October 27, 2025
|
|
SCF convergence issue with diffuse functions on basis set
|
|
27
|
574
|
October 22, 2025
|
|
Crash upon frequency calculations with range separated bybrid
|
|
1
|
255
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
387
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
|
3
|
282
|
October 16, 2025
|
|
RI worsens SCF timings
|
|
4
|
310
|
October 16, 2025
|
|
EOMCCSDT calculations
|
|
2
|
336
|
September 29, 2025
|
|
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
349
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
|
0
|
243
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
280
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
444
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
306
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
768
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
273
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
262
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
357
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
323
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
446
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
273
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
290
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
474
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
512
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
259
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
298
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
285
|
September 24, 2025
|
|
Large system Hessian crash
|
|
2
|
329
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
461
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
314
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
706
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
329
|
September 10, 2025
|