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	24	July 13, 2025
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ss-PCM performance in Q-Chem Questions	4	101	June 30, 2025
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Frequency calculations within PCM Questions	4	84	June 27, 2025
Fatal error in excited frequency Questions	2	69	June 25, 2025
How to run wB97X-D3BJ or wB97X-D4? Questions	6	425	June 24, 2025
Random failures with pFON Questions	9	82	June 23, 2025
Unexpected behavior with EDA + INPUT_BOHR Questions	1	54	June 20, 2025
Phase of NTO from hole.cube and elec.cube Questions	6	62	June 19, 2025
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem Questions	1	51	June 19, 2025
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2) Questions	1	68	June 15, 2025
"TransDip" printed out in the vibrational analysis Questions	2	108	June 11, 2025
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	150	June 2, 2025
Temperature in Vibrationally resolved spectra calculations Questions	2	149	May 31, 2025
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CCSD for core excited electrons Questions	5	172	May 30, 2025
Too large imaginary frequency Questions	1	133	May 29, 2025
CPSCF Failure error in Frequency calculations Questions	3	145	May 27, 2025
SCF convergence problem Questions	4	205	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…