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“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
|
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1
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152
|
November 9, 2025
|
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Cannot escape an imaginary frequency
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1
|
196
|
November 7, 2025
|
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Limited support for analytic Hessians in Q-Chem
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10
|
940
|
November 6, 2025
|
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How does IQmol calculate the center of mass of a molecule?
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1
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188
|
November 1, 2025
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TSVDW and MBD crashes
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1
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170
|
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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333
|
October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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27
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643
|
October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
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267
|
October 21, 2025
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Cryptic import_xcfunc warning
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10
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403
|
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
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295
|
October 16, 2025
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RI worsens SCF timings
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4
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332
|
October 16, 2025
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EOMCCSDT calculations
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2
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343
|
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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360
|
October 9, 2025
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Is CVS approximation available for IP-ADC(3)?
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0
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251
|
October 9, 2025
|
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
301
|
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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452
|
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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319
|
October 6, 2025
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Fchk file size increased with Q-Chem 6.1?
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4
|
778
|
October 3, 2025
|
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Irreducible representation of electrons
|
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1
|
280
|
October 3, 2025
|
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Saving SCF Metadynamics Solutions
|
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0
|
276
|
October 2, 2025
|
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Are there specific command to print the gradient matrix?
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6
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379
|
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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339
|
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
|
456
|
October 1, 2025
|
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How to find the radial shells?
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1
|
283
|
September 30, 2025
|
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Multiple simultaneous Field_Types?
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3
|
299
|
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
|
505
|
September 29, 2025
|
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
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521
|
September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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269
|
September 27, 2025
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Too many atoms of one type in orbmat
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9
|
318
|
September 25, 2025
|
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Fuller context of error messages
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1
|
297
|
September 24, 2025
|