|
Unexpected Energy Ordering in TDDFT Nonequilibrium PCM
|
|
1
|
416
|
June 24, 2026
|
|
Amber force field generation
|
|
3
|
539
|
June 23, 2026
|
|
What sort of SCF calculations are supported with external fields?
|
|
5
|
567
|
June 16, 2026
|
|
CDFT-CI Coupling convergence issue
|
|
5
|
556
|
June 15, 2026
|
|
ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
|
|
6
|
642
|
June 13, 2026
|
|
Lowering amplitude threshold when doing eom CCSD job
|
|
0
|
399
|
June 11, 2026
|
|
Error in RI-EA-CC2 calculation
|
|
4
|
695
|
June 7, 2026
|
|
FCIDUMP support
|
|
1
|
438
|
June 5, 2026
|
|
Upgrade to DFT-D4 in QChem 6.4
|
|
1
|
463
|
June 4, 2026
|
|
Electronic structures of TDDFT-1D states
|
|
0
|
437
|
June 2, 2026
|
|
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
|
|
1
|
486
|
May 29, 2026
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
18
|
5137
|
May 25, 2026
|
|
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
|
|
1
|
1974
|
May 22, 2026
|
|
Restarting finite difference frequency jobs
|
|
4
|
1990
|
May 18, 2026
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
4
|
862
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
|
|
3
|
560
|
May 13, 2026
|
|
CDFT block set up
|
|
1
|
518
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
642
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
614
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
812
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
479
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
663
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
595
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
|
0
|
487
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
492
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
488
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
648
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
607
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
582
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
495
|
April 13, 2026
|