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Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
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1
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355
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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
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4822
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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
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1855
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May 22, 2026
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Restarting finite difference frequency jobs
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4
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1872
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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
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769
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May 18, 2026
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aug-cc-pV5Z with external charges
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3
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442
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May 13, 2026
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CDFT block set up
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1
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397
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May 7, 2026
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New basis set - excited states of Argon
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3
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488
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May 5, 2026
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PES scan not respecting mem_total
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6
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453
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May 4, 2026
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How to use SGM method to calculate triplet excited states with ROKS?
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3
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578
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May 3, 2026
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Improving the accuracy of CPHF
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1
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380
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May 1, 2026
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TDDFT SOC results
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3
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539
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April 28, 2026
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Failure in Frequency job
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3
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466
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April 24, 2026
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Webinar 87: Improvements in the OO-DFT user interface
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0
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385
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April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
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392
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April 22, 2026
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Loading basis set from file?
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1
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380
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April 22, 2026
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Non-adiabatic bimolecular reaction dynamics
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5
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513
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April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
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479
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April 17, 2026
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Facing Imaginary frequency in excited state
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1
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443
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April 17, 2026
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Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
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3
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402
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April 13, 2026
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Crash with NO_REORIENT
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4
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472
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April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
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409
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April 7, 2026
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Issue with BR89
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3
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447
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April 2, 2026
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IRC calculation issue
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2
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538
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April 1, 2026
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NAC calculation
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3
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532
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March 27, 2026
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How to generate FCIDump file
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3
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489
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March 25, 2026
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SCF convergence problem in CDFT-CI calculation
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3
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539
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March 24, 2026
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Strange outcome in RAS-SF calculation
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0
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413
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March 17, 2026
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Speeding up ADC(2) calculations
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2
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541
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March 17, 2026
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Is it possible to print gradients of several excited states?
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3
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434
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March 14, 2026
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