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Unexpected Energy Ordering in TDDFT Nonequilibrium PCM
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1
|
439
|
June 24, 2026
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Amber force field generation
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3
|
564
|
June 23, 2026
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What sort of SCF calculations are supported with external fields?
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5
|
610
|
June 16, 2026
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CDFT-CI Coupling convergence issue
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5
|
576
|
June 15, 2026
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ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
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6
|
666
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June 13, 2026
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Lowering amplitude threshold when doing eom CCSD job
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0
|
420
|
June 11, 2026
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Error in RI-EA-CC2 calculation
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4
|
715
|
June 7, 2026
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FCIDUMP support
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1
|
453
|
June 5, 2026
|
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Upgrade to DFT-D4 in QChem 6.4
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1
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482
|
June 4, 2026
|
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Electronic structures of TDDFT-1D states
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0
|
453
|
June 2, 2026
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Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
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|
1
|
507
|
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
|
5194
|
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
|
1991
|
May 22, 2026
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Restarting finite difference frequency jobs
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4
|
2009
|
May 18, 2026
|
|
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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4
|
892
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
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|
3
|
579
|
May 13, 2026
|
|
CDFT block set up
|
|
1
|
533
|
May 7, 2026
|
|
New basis set - excited states of Argon
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3
|
660
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
631
|
May 4, 2026
|
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
828
|
May 3, 2026
|
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Improving the accuracy of CPHF
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|
1
|
497
|
May 1, 2026
|
|
TDDFT SOC results
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3
|
682
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
613
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
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0
|
500
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
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|
1
|
512
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
507
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
664
|
April 18, 2026
|
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Energy inconsistency with PySCF / adcc
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|
3
|
633
|
April 17, 2026
|
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Facing Imaginary frequency in excited state
|
|
1
|
600
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
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3
|
510
|
April 13, 2026
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