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Is CVS approximation available for IP-ADC(3)?
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0
|
495
|
October 9, 2025
|
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
593
|
October 8, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
|
727
|
October 7, 2025
|
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Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
|
589
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
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4
|
1646
|
October 3, 2025
|
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Irreducible representation of electrons
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1
|
646
|
October 3, 2025
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Saving SCF Metadynamics Solutions
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0
|
517
|
October 2, 2025
|
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Are there specific command to print the gradient matrix?
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6
|
822
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
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1
|
645
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
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1
|
799
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
529
|
September 30, 2025
|
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Multiple simultaneous Field_Types?
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|
3
|
533
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
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7
|
1113
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
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2
|
987
|
September 28, 2025
|
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QCHEM licence under wsl2 ubuntu system
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1
|
526
|
September 27, 2025
|
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Too many atoms of one type in orbmat
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|
9
|
737
|
September 25, 2025
|
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Fuller context of error messages
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1
|
539
|
September 24, 2025
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Large system Hessian crash
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|
2
|
633
|
September 24, 2025
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A question about exploring a transition state
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4
|
1657
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
630
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
1267
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
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3
|
773
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
730
|
September 4, 2025
|
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Transition (dipole) moment
|
|
11
|
6243
|
August 29, 2025
|
|
Difference between TD-DFT and Internal Stability?
|
|
1
|
438
|
August 28, 2025
|
|
Issues with Slippage in Head-to-Head stacked composites during CDFT optimization
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|
1
|
455
|
August 28, 2025
|
|
OPE Spectra with solvent
|
|
1
|
422
|
August 27, 2025
|
|
Q-Chem failing to recognize correct symmetry
|
|
5
|
967
|
August 22, 2025
|
|
Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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|
1
|
504
|
August 22, 2025
|
|
CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
|
|
12
|
929
|
August 21, 2025
|