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Cannot get rid of Imaginary Frequency
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3
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350
|
November 25, 2025
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TDA with RSH giving negative triplet excitation
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11
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428
|
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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421
|
November 21, 2025
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Second Derivative for DC-DFT
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9
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494
|
November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
|
196
|
November 20, 2025
|
|
Webinar 83: Coupled Cluster Developments in Q-Chem
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0
|
167
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
|
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2
|
179
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
231
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
|
267
|
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
|
726
|
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
|
220
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
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1
|
261
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
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10
|
1037
|
November 6, 2025
|
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How does IQmol calculate the center of mass of a molecule?
|
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1
|
248
|
November 1, 2025
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TSVDW and MBD crashes
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1
|
221
|
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
|
428
|
October 27, 2025
|
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
1075
|
October 22, 2025
|
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Crash upon frequency calculations with range separated bybrid
|
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1
|
328
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
498
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
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3
|
373
|
October 16, 2025
|
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RI worsens SCF timings
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4
|
493
|
October 16, 2025
|
|
EOMCCSDT calculations
|
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2
|
414
|
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
|
645
|
October 9, 2025
|
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Is CVS approximation available for IP-ADC(3)?
|
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0
|
304
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
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4
|
349
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
|
518
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
|
369
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
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4
|
844
|
October 3, 2025
|
|
Irreducible representation of electrons
|
|
1
|
357
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
326
|
October 2, 2025
|