|
Lowering amplitude threshold when doing eom CCSD job
|
|
0
|
371
|
June 11, 2026
|
|
Error in RI-EA-CC2 calculation
|
|
4
|
662
|
June 7, 2026
|
|
FCIDUMP support
|
|
1
|
403
|
June 5, 2026
|
|
Upgrade to DFT-D4 in QChem 6.4
|
|
1
|
432
|
June 4, 2026
|
|
Electronic structures of TDDFT-1D states
|
|
0
|
403
|
June 2, 2026
|
|
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
|
|
1
|
443
|
May 29, 2026
|
|
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
|
|
1
|
1930
|
May 22, 2026
|
|
Restarting finite difference frequency jobs
|
|
4
|
1952
|
May 18, 2026
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
4
|
834
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
|
|
3
|
521
|
May 13, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
605
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
582
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
750
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
451
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
626
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
562
|
April 24, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
464
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
452
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
604
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
560
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
549
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
464
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
550
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
475
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
517
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
617
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
611
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
557
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
615
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
472
|
March 17, 2026
|