Questions

Topic	Replies	Views	Activity
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…	3	288	November 22, 2024
About the Questions category	0	708	July 1, 2020
Non adiabatic coupling	1	18	March 26, 2025
Does Q-Chem Support MRSF-TDDFT?	2	31	March 25, 2025
RASCI from CASSCF orbitals	1	27	March 21, 2025
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf	2	47	March 21, 2025
Non adiabatic coupling for internal conversion rate	4	77	March 21, 2025
How to interpret non adiabati coupling output	3	47	March 21, 2025
Frequency calculation	4	44	March 20, 2025
Dimer Method in Q-Chem 6.2	4	43	March 20, 2025
Excited state optimisation and frequency	1	35	March 19, 2025
NMR jobs with triplet ground states	7	457	March 19, 2025
Creation of wfx files	4	42	March 18, 2025
T1 optimization in solution	12	159	March 18, 2025
How to run wB97X-D3BJ or wB97X-D4?	2	51	March 15, 2025
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values	2	45	March 13, 2025
Vertical models of PES	4	51	March 12, 2025
Dispersion correction	11	93	February 27, 2025
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?	3	108	February 20, 2025
Setting up cluster in IQmol: host not found	2	82	February 20, 2025
Best method for large systems	9	132	February 20, 2025
NTOs between triplet excited states	2	67	February 19, 2025
Oscillator strength formula	3	213	February 13, 2025
SCF energy gradient gives NAN values for organometallic compound	5	117	February 11, 2025
How to set up frequency calculation with harmonic constrained potential	4	261	February 7, 2025
Q-Chem Fatal Error (RefCount.h)	2	89	February 6, 2025
Q-Chem fatal Error FILE_MO_COEFS	2	78	February 5, 2025
ONIOM for variable QM types	1	120	January 29, 2025
Bioluminescent Simulations	1	92	January 24, 2025
IRC error in qchem 6.2	0	115	January 23, 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…