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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
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496
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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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347
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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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805
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October 3, 2025
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Saving SCF Metadynamics Solutions
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0
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301
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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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420
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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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375
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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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496
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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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309
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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320
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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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581
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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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559
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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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305
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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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376
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September 25, 2025
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Large system Hessian crash
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2
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372
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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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541
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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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366
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September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
|
770
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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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376
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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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367
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September 4, 2025
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Transition (dipole) moment
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11
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4286
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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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238
|
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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279
|
August 28, 2025
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OPE Spectra with solvent
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1
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206
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August 27, 2025
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Q-Chem failing to recognize correct symmetry
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6
|
400
|
August 22, 2025
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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257
|
August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
|
447
|
August 21, 2025
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Using DC vs HF-DFT
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2
|
218
|
August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
|
1028
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
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8
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357
|
August 18, 2025
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Crashed CASSCF TS optimization
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1
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234
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August 14, 2025
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