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aug-cc-pV(n+d)Z basis sets
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1
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173
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November 25, 2025
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Cannot get rid of Imaginary Frequency
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3
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387
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November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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452
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November 24, 2025
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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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3
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427
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November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
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204
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November 20, 2025
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Obtaining cube file for mo's, suggesting bond breaking
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2
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185
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November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
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240
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November 18, 2025
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How to set broken‑symmetry state?
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7
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274
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November 17, 2025
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
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11
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743
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November 11, 2025
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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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223
|
November 9, 2025
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Cannot escape an imaginary frequency
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1
|
267
|
November 7, 2025
|
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Limited support for analytic Hessians in Q-Chem
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10
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1043
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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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251
|
November 1, 2025
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TSVDW and MBD crashes
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1
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224
|
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
|
437
|
October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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27
|
1110
|
October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
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334
|
October 21, 2025
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Cryptic import_xcfunc warning
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10
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509
|
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
|
376
|
October 16, 2025
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RI worsens SCF timings
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4
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500
|
October 16, 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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667
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October 9, 2025
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Is CVS approximation available for IP-ADC(3)?
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0
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310
|
October 9, 2025
|
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
|
361
|
October 8, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
|
524
|
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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371
|
October 6, 2025
|
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Fchk file size increased with Q-Chem 6.1?
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4
|
853
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October 3, 2025
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Saving SCF Metadynamics Solutions
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0
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332
|
October 2, 2025
|
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Are there specific command to print the gradient matrix?
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|
6
|
457
|
October 2, 2025
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Unkown error encountered in a ET coupling calculation using CC2
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1
|
410
|
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
|
529
|
October 1, 2025
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