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Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
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14
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549
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October 9, 2025
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Is CVS approximation available for IP-ADC(3)?
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0
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296
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October 9, 2025
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
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328
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October 8, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
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503
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October 7, 2025
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Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
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356
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October 6, 2025
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Fchk file size increased with Q-Chem 6.1?
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4
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815
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October 3, 2025
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Saving SCF Metadynamics Solutions
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0
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311
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October 2, 2025
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Are there specific command to print the gradient matrix?
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6
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432
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October 2, 2025
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Unkown error encountered in a ET coupling calculation using CC2
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1
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384
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October 1, 2025
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EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
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1
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509
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October 1, 2025
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How to find the radial shells?
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1
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315
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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331
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September 30, 2025
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Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
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7
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598
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September 29, 2025
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
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571
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September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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312
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September 27, 2025
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Too many atoms of one type in orbmat
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9
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392
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September 25, 2025
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Large system Hessian crash
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2
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383
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September 24, 2025
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A question about exploring a transition state
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4
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558
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September 15, 2025
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Visualizing Frequencies from Partial Hessians calculation
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5
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376
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September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
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784
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September 10, 2025
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How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
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3
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385
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September 10, 2025
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Which V-coupling value of energy transfer is correct?
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6
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377
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September 4, 2025
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Transition (dipole) moment
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11
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4322
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August 29, 2025
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Difference between TD-DFT and Internal Stability?
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1
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247
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August 28, 2025
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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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1
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284
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August 28, 2025
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OPE Spectra with solvent
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1
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209
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August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
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412
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August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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267
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August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
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457
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August 21, 2025
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Using DC vs HF-DFT
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2
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223
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August 20, 2025
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