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What sort of RI techniques are safe to use with different types of SCF?
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3
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365
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October 16, 2025
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RI worsens SCF timings
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4
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481
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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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587
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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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300
|
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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338
|
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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511
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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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361
|
October 6, 2025
|
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Fchk file size increased with Q-Chem 6.1?
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4
|
824
|
October 3, 2025
|
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Saving SCF Metadynamics Solutions
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0
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317
|
October 2, 2025
|
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Are there specific command to print the gradient matrix?
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6
|
438
|
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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389
|
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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517
|
October 1, 2025
|
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How to find the radial shells?
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1
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318
|
September 30, 2025
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Multiple simultaneous Field_Types?
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3
|
333
|
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
|
609
|
September 29, 2025
|
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
|
576
|
September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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317
|
September 27, 2025
|
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Too many atoms of one type in orbmat
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9
|
408
|
September 25, 2025
|
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Large system Hessian crash
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2
|
390
|
September 24, 2025
|
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A question about exploring a transition state
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4
|
565
|
September 15, 2025
|
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Visualizing Frequencies from Partial Hessians calculation
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5
|
380
|
September 11, 2025
|
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Pump-probe NEXAFS (TR-XAS)
|
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8
|
803
|
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
|
390
|
September 10, 2025
|
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Which V-coupling value of energy transfer is correct?
|
|
6
|
391
|
September 4, 2025
|
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Transition (dipole) moment
|
|
11
|
4337
|
August 29, 2025
|
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Difference between TD-DFT and Internal Stability?
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1
|
251
|
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
|
|
1
|
214
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
6
|
424
|
August 22, 2025
|
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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
|
271
|
August 22, 2025
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