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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…

3 333 November 22, 2024
Invalid SP error in running PIMC calculation
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3 30 April 18, 2025
Force calculation on more than one state
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3 53 April 16, 2025
Optimization did not converge
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3 25 April 16, 2025
Pump-probe NEXAFS (TR-XAS)
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3 36 April 14, 2025
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1 48 April 12, 2025
2D- Excited state Scan
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1 46 April 10, 2025
Different bend frequencies for a D_{infty h} tri-atomic
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5 51 April 10, 2025
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1 58 April 3, 2025
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4 80 March 31, 2025
wb97M-v convergence issue
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3 77 March 31, 2025
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2 72 March 31, 2025
Q-chem error message
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2 63 March 29, 2025
TSVDW forces errors
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1 60 March 28, 2025
Non adiabatic coupling
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1 67 March 26, 2025
Does Q-Chem Support MRSF-TDDFT?
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2 93 March 25, 2025
RASCI from CASSCF orbitals
Questions
1 70 March 21, 2025
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2 102 March 21, 2025
Non adiabatic coupling for internal conversion rate
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4 120 March 21, 2025
How to interpret non adiabati coupling output
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3 126 March 21, 2025
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How To
3 92 March 20, 2025
Frequency calculation
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4 89 March 20, 2025
Dimer Method in Q-Chem 6.2
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4 80 March 20, 2025
Excited state optimisation and frequency
Questions
1 72 March 19, 2025
NMR jobs with triplet ground states
Questions
7 497 March 19, 2025
Creation of wfx files
Questions
4 95 March 18, 2025
T1 optimization in solution
Questions
12 197 March 18, 2025
How to run wB97X-D3BJ or wB97X-D4?
Questions
2 101 March 15, 2025
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
Questions
2 83 March 13, 2025
Vertical models of PES
Questions
4 81 March 12, 2025