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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 1156 November 22, 2024
Single Na ion calculation using MP2
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0 2 January 15, 2026
Using SF-TDDFT single-point energies for TS optimized at DFT level
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1 18 January 13, 2026
Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
Questions
5 100 January 13, 2026
Which value to choose when calculating SOC?
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3 24 January 13, 2026
Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1 39 January 11, 2026
Trouble using EOM-CCSD, with frozen core
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9 205 January 9, 2026
$reorder_mo not affecting beta orbitals as expected
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4 64 January 9, 2026
Conceptual question regarding the applicability of SF-TDDFT method
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1 66 January 9, 2026
Error in EDA 2 calculation
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2 48 January 9, 2026
ALMO_EDA job failure
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1 43 January 9, 2026
Qchem randomly aborting
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3 53 January 7, 2026
How to work with intermolecular distance?
How To
1 53 January 5, 2026
How to define intermolecular distance and charge between two molecule?
How To
3 102 January 3, 2026
Normal Modes Question
Questions
1 57 January 2, 2026
Facing issue with spin-contamination
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1 89 December 29, 2025
Gradient/Force print in cartesian format for each element
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1 67 December 28, 2025
License file for 32 cores in a 128 cores computing node
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1 72 December 24, 2025
Checking the input file for inconsistencies... Error Debug
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3 96 December 23, 2025
Basis set compatibility issue
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3 153 December 23, 2025
IEF-PCM for SMD olvation model
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1 98 December 18, 2025
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
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5 143 December 18, 2025
downloading and installing qcIntel version 6402
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1 110 December 17, 2025
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1 105 December 12, 2025
Excitation energy transfer between two carotinoids
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3 132 December 12, 2025
Machine learned PES
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1 163 December 1, 2025
Partial frozen scan
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3 164 November 29, 2025
Dipole Moments with MBD dispersion
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1 123 November 28, 2025
Correlation consistent basis sets and effective core potentials should be included?
Questions
1 198 November 28, 2025
vdW-TS (MBDVDW) vibrational frequencies
Questions
15 264 November 27, 2025