Q-Chem Talk

Topic	Replies	Views	Activity
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	575	November 22, 2024
Point charge handling in QChem Questions	2	26	July 13, 2025
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Random failures with pFON Questions	9	83	June 23, 2025
Unexpected behavior with EDA + INPUT_BOHR Questions	1	55	June 20, 2025
Phase of NTO from hole.cube and elec.cube Questions	6	64	June 19, 2025
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem Questions	1	53	June 19, 2025
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2) Questions	1	72	June 15, 2025
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Optimal settings for large DFT calculations Questions	1	173	June 10, 2025
Wierd error in LIBOPT3 Questions	3	144	June 5, 2025
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How to do PES of a specific singlet excited state How To	2	153	June 2, 2025
Temperature in Vibrationally resolved spectra calculations Questions	2	151	May 31, 2025
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CCSD for core excited electrons Questions	5	173	May 30, 2025
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CPSCF Failure error in Frequency calculations Questions	3	146	May 27, 2025
SCF convergence problem Questions	4	206	May 26, 2025

Report SCF (HF/DFT) Convergence Issues

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…