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Report SCF (HF/DFT) Convergence Issues
Questions

Dear Q-Chem Community, If you have any SCF (HF/DFT) jobs that are time-consuming or are facing convergence difficulties with Q-Chem, please send them to support@q-chem.com with the subject line “SCF Convergence Issue” t…

3 1031 November 22, 2024
Second Derivative for DC-DFT
How To
20 148 November 19, 2025
Obtaining cube file for mo's, suggesting bond breaking
Questions
2 20 November 19, 2025
Trouble using EOM-CCSD, with frozen core
Questions
6 49 November 19, 2025
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3 33 November 18, 2025
TDA with RSH giving negative triplet excitation
Questions
5 70 November 18, 2025
How to set broken‑symmetry state?
Questions
7 79 November 17, 2025
Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
Questions
11 431 November 11, 2025
“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1 84 November 9, 2025
Cannot escape an imaginary frequency
Questions
1 116 November 7, 2025
Limited support for analytic Hessians in Q-Chem
Questions
10 825 November 6, 2025
How does IQmol calculate the center of mass of a molecule?
Questions
1 113 November 1, 2025
TSVDW and MBD crashes
Questions
1 118 October 30, 2025
Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4 239 October 27, 2025
SCF convergence issue with diffuse functions on basis set
Questions
27 421 October 22, 2025
Crash upon frequency calculations with range separated bybrid
Questions
1 205 October 21, 2025
Cryptic import_xcfunc warning
Questions
10 297 October 20, 2025
What sort of RI techniques are safe to use with different types of SCF?
Questions
3 238 October 16, 2025
RI worsens SCF timings
Questions
4 253 October 16, 2025
EOMCCSDT calculations
How To
2 304 September 29, 2025
Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
Questions
14 299 October 9, 2025
Is CVS approximation available for IP-ADC(3)?
Questions
0 212 October 9, 2025
Single Point immediately fails with DM alg and AUTOSAD guess
Questions
4 249 October 8, 2025
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
Questions
2 389 October 7, 2025
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
Questions
2 265 October 6, 2025
Fchk file size increased with Q-Chem 6.1?
Questions
4 718 October 3, 2025
Irreducible representation of electrons
How To
1 231 October 3, 2025
Saving SCF Metadynamics Solutions
Questions
0 230 October 2, 2025
Are there specific command to print the gradient matrix?
Questions
6 319 October 2, 2025
Unkown error encountered in a ET coupling calculation using CC2
Questions
1 272 October 1, 2025