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RI worsens SCF timings
|
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4
|
519
|
October 16, 2025
|
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EOMCCSDT calculations
|
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2
|
425
|
September 29, 2025
|
|
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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719
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
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0
|
316
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
376
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
|
529
|
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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375
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
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4
|
874
|
October 3, 2025
|
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Irreducible representation of electrons
|
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1
|
369
|
October 3, 2025
|
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Saving SCF Metadynamics Solutions
|
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0
|
340
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
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6
|
465
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
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1
|
417
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
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1
|
541
|
October 1, 2025
|
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How to find the radial shells?
|
|
1
|
334
|
September 30, 2025
|
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Multiple simultaneous Field_Types?
|
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3
|
357
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
655
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
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2
|
628
|
September 28, 2025
|
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QCHEM licence under wsl2 ubuntu system
|
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1
|
346
|
September 27, 2025
|
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Too many atoms of one type in orbmat
|
|
9
|
458
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
360
|
September 24, 2025
|
|
Large system Hessian crash
|
|
2
|
409
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
614
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
400
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
859
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
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3
|
417
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
411
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
4439
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
272
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
|
|
1
|
299
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
232
|
August 27, 2025
|