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ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
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6
|
591
|
June 13, 2026
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Lowering amplitude threshold when doing eom CCSD job
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0
|
371
|
June 11, 2026
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Error in RI-EA-CC2 calculation
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4
|
661
|
June 7, 2026
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FCIDUMP support
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1
|
402
|
June 5, 2026
|
|
Upgrade to DFT-D4 in QChem 6.4
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1
|
431
|
June 4, 2026
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Electronic structures of TDDFT-1D states
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0
|
403
|
June 2, 2026
|
|
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
|
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1
|
440
|
May 29, 2026
|
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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18
|
5060
|
May 25, 2026
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QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
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1
|
1930
|
May 22, 2026
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Restarting finite difference frequency jobs
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4
|
1951
|
May 18, 2026
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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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4
|
834
|
May 18, 2026
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|
aug-cc-pV5Z with external charges
|
|
3
|
518
|
May 13, 2026
|
|
CDFT block set up
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1
|
481
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
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3
|
602
|
May 5, 2026
|
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PES scan not respecting mem_total
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6
|
579
|
May 4, 2026
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
744
|
May 3, 2026
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Improving the accuracy of CPHF
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1
|
450
|
May 1, 2026
|
|
TDDFT SOC results
|
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3
|
624
|
April 28, 2026
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|
Failure in Frequency job
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3
|
558
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
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0
|
453
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
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|
1
|
463
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
450
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
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|
5
|
603
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
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|
3
|
560
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
547
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
463
|
April 13, 2026
|
|
Crash with NO_REORIENT
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4
|
549
|
April 10, 2026
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|
Facing large number of imaginary frequencies in LRC-wPBE functional
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3
|
475
|
April 7, 2026
|
|
Issue with BR89
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3
|
514
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
617
|
April 1, 2026
|