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TSVDW and MBD crashes
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1
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164
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October 30, 2025
|
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Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
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320
|
October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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27
|
589
|
October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
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259
|
October 21, 2025
|
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Cryptic import_xcfunc warning
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10
|
390
|
October 20, 2025
|
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What sort of RI techniques are safe to use with different types of SCF?
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3
|
284
|
October 16, 2025
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RI worsens SCF timings
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4
|
313
|
October 16, 2025
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EOMCCSDT calculations
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2
|
338
|
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
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351
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
245
|
October 9, 2025
|
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
287
|
October 8, 2025
|
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
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2
|
445
|
October 7, 2025
|
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Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
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2
|
310
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
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4
|
772
|
October 3, 2025
|
|
Irreducible representation of electrons
|
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1
|
276
|
October 3, 2025
|
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Saving SCF Metadynamics Solutions
|
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0
|
269
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
361
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
|
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1
|
329
|
October 1, 2025
|
|
EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
|
|
1
|
448
|
October 1, 2025
|
|
How to find the radial shells?
|
|
1
|
277
|
September 30, 2025
|
|
Multiple simultaneous Field_Types?
|
|
3
|
293
|
September 30, 2025
|
|
Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
|
|
7
|
483
|
September 29, 2025
|
|
Printing T and R amplitudes in (EOM-)CCSD calculation
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|
2
|
513
|
September 28, 2025
|
|
QCHEM licence under wsl2 ubuntu system
|
|
1
|
261
|
September 27, 2025
|
|
Too many atoms of one type in orbmat
|
|
9
|
307
|
September 25, 2025
|
|
Fuller context of error messages
|
|
1
|
290
|
September 24, 2025
|
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Large system Hessian crash
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|
2
|
333
|
September 24, 2025
|
|
A question about exploring a transition state
|
|
4
|
471
|
September 15, 2025
|
|
Visualizing Frequencies from Partial Hessians calculation
|
|
5
|
316
|
September 11, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
8
|
711
|
September 10, 2025
|