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Amber force field generation
|
|
3
|
529
|
June 23, 2026
|
|
What sort of SCF calculations are supported with external fields?
|
|
5
|
554
|
June 16, 2026
|
|
CDFT-CI Coupling convergence issue
|
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5
|
545
|
June 15, 2026
|
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ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
|
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6
|
634
|
June 13, 2026
|
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Lowering amplitude threshold when doing eom CCSD job
|
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0
|
393
|
June 11, 2026
|
|
Error in RI-EA-CC2 calculation
|
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4
|
688
|
June 7, 2026
|
|
FCIDUMP support
|
|
1
|
434
|
June 5, 2026
|
|
Upgrade to DFT-D4 in QChem 6.4
|
|
1
|
457
|
June 4, 2026
|
|
Electronic structures of TDDFT-1D states
|
|
0
|
432
|
June 2, 2026
|
|
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
|
|
1
|
480
|
May 29, 2026
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
18
|
5120
|
May 25, 2026
|
|
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
|
|
1
|
1971
|
May 22, 2026
|
|
Restarting finite difference frequency jobs
|
|
4
|
1978
|
May 18, 2026
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
|
|
4
|
857
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
|
|
3
|
555
|
May 13, 2026
|
|
CDFT block set up
|
|
1
|
514
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
|
3
|
639
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
607
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
|
|
3
|
806
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
|
1
|
474
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
656
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
589
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
|
0
|
482
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
487
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
484
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
638
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
|
|
3
|
596
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
577
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
490
|
April 13, 2026
|
|
Crash with NO_REORIENT
|
|
4
|
578
|
April 10, 2026
|