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Crash upon frequency calculations with range separated bybrid
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|
1
|
551
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
944
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
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3
|
750
|
October 16, 2025
|
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RI worsens SCF timings
|
|
4
|
835
|
October 16, 2025
|
|
EOMCCSDT calculations
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|
2
|
714
|
September 29, 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
|
1365
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
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|
0
|
542
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
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4
|
670
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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|
2
|
784
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
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2
|
639
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
|
4
|
1720
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
710
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
575
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
929
|
October 2, 2025
|
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Unkown error encountered in a ET coupling calculation using CC2
|
|
1
|
704
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
885
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
591
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
603
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
1258
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
|
|
2
|
1094
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
579
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
825
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
598
|
September 24, 2025
|
|
Large system Hessian crash
|
|
2
|
705
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
1771
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
703
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
1413
|
September 10, 2025
|
|
How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
|
|
3
|
888
|
September 10, 2025
|
|
Which V-coupling value of energy transfer is correct?
|
|
6
|
818
|
September 4, 2025
|
|
Transition (dipole) moment
|
|
11
|
6540
|
August 29, 2025
|