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Error in RI-EA-CC2 calculation
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|
4
|
608
|
June 7, 2026
|
|
FCIDUMP support
|
|
1
|
366
|
June 5, 2026
|
|
Upgrade to DFT-D4 in QChem 6.4
|
|
1
|
393
|
June 4, 2026
|
|
Electronic structures of TDDFT-1D states
|
|
0
|
367
|
June 2, 2026
|
|
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
|
|
1
|
401
|
May 29, 2026
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
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18
|
4938
|
May 25, 2026
|
|
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)
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1
|
1897
|
May 22, 2026
|
|
Restarting finite difference frequency jobs
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4
|
1924
|
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
|
807
|
May 18, 2026
|
|
aug-cc-pV5Z with external charges
|
|
3
|
479
|
May 13, 2026
|
|
CDFT block set up
|
|
1
|
438
|
May 7, 2026
|
|
New basis set - excited states of Argon
|
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3
|
558
|
May 5, 2026
|
|
PES scan not respecting mem_total
|
|
6
|
523
|
May 4, 2026
|
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How to use SGM method to calculate triplet excited states with ROKS?
|
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3
|
682
|
May 3, 2026
|
|
Improving the accuracy of CPHF
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1
|
419
|
May 1, 2026
|
|
TDDFT SOC results
|
|
3
|
584
|
April 28, 2026
|
|
Failure in Frequency job
|
|
3
|
518
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
|
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0
|
426
|
April 23, 2026
|
|
Facing convergence issue with CDFT geometry optimization
|
|
1
|
429
|
April 22, 2026
|
|
Loading basis set from file?
|
|
1
|
420
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
|
|
5
|
564
|
April 18, 2026
|
|
Energy inconsistency with PySCF / adcc
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3
|
519
|
April 17, 2026
|
|
Facing Imaginary frequency in excited state
|
|
1
|
494
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
|
3
|
433
|
April 13, 2026
|
|
Crash with NO_REORIENT
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|
4
|
510
|
April 10, 2026
|
|
Facing large number of imaginary frequencies in LRC-wPBE functional
|
|
3
|
446
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
480
|
April 2, 2026
|
|
IRC calculation issue
|
|
2
|
580
|
April 1, 2026
|
|
NAC calculation
|
|
3
|
567
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
522
|
March 25, 2026
|