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Is CVS approximation available for IP-ADC(3)?
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0
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227
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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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268
|
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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423
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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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284
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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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748
|
October 3, 2025
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Saving SCF Metadynamics Solutions
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0
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248
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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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337
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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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298
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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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423
|
October 1, 2025
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How to find the radial shells?
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1
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251
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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275
|
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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424
|
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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487
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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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242
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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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285
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September 25, 2025
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Large system Hessian crash
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2
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308
|
September 24, 2025
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A question about exploring a transition state
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4
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440
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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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302
|
September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
|
670
|
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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302
|
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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299
|
September 4, 2025
|
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Transition (dipole) moment
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11
|
4066
|
August 29, 2025
|
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Difference between TD-DFT and Internal Stability?
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1
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182
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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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229
|
August 28, 2025
|
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OPE Spectra with solvent
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1
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161
|
August 27, 2025
|
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Q-Chem failing to recognize correct symmetry
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6
|
308
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
198
|
August 22, 2025
|
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
354
|
August 21, 2025
|
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Using DC vs HF-DFT
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2
|
159
|
August 20, 2025
|
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STATE_ANALYSIS incompatibilities with TD-DFT
|
|
6
|
893
|
August 18, 2025
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