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RI worsens SCF timings
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4
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476
|
October 16, 2025
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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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565
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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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298
|
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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333
|
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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510
|
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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359
|
October 6, 2025
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Fchk file size increased with Q-Chem 6.1?
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4
|
820
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October 3, 2025
|
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Saving SCF Metadynamics Solutions
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0
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315
|
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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434
|
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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387
|
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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514
|
October 1, 2025
|
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How to find the radial shells?
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1
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317
|
September 30, 2025
|
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Multiple simultaneous Field_Types?
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3
|
332
|
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
|
603
|
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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574
|
September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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315
|
September 27, 2025
|
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Too many atoms of one type in orbmat
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9
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402
|
September 25, 2025
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Large system Hessian crash
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2
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387
|
September 24, 2025
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A question about exploring a transition state
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4
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558
|
September 15, 2025
|
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Visualizing Frequencies from Partial Hessians calculation
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5
|
377
|
September 11, 2025
|
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Pump-probe NEXAFS (TR-XAS)
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8
|
793
|
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
|
388
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
384
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4328
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
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1
|
250
|
August 28, 2025
|
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Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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1
|
287
|
August 28, 2025
|
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OPE Spectra with solvent
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1
|
212
|
August 27, 2025
|
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Q-Chem failing to recognize correct symmetry
|
|
6
|
421
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
269
|
August 22, 2025
|
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
461
|
August 21, 2025
|