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	274	November 22, 2024
About the Questions category	0	706	July 1, 2020
Non adiabatic coupling for internal conversion rate	2	24	March 15, 2025
How to run wB97X-D3BJ or wB97X-D4?	2	24	March 15, 2025
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values	2	22	March 13, 2025
Vertical models of PES	4	38	March 12, 2025
Dispersion correction	11	83	February 27, 2025
NMR jobs with triplet ground states	5	428	February 27, 2025
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?	3	77	February 20, 2025
Setting up cluster in IQmol: host not found	2	71	February 20, 2025
Best method for large systems	9	116	February 20, 2025
NTOs between triplet excited states	2	55	February 19, 2025
T1 optimization in solution	9	133	February 18, 2025
Oscillator strength formula	3	169	February 13, 2025
SCF energy gradient gives NAN values for organometallic compound	5	108	February 11, 2025
How to set up frequency calculation with harmonic constrained potential	4	244	February 7, 2025
Q-Chem Fatal Error (RefCount.h)	2	80	February 6, 2025
Q-Chem fatal Error FILE_MO_COEFS	2	74	February 5, 2025
ONIOM for variable QM types	1	110	January 29, 2025
Bioluminescent Simulations	1	83	January 24, 2025
IRC error in qchem 6.2	0	105	January 23, 2025
Excited state opt energy & Isotope UV-Vis spectra	1	108	January 16, 2025
Error in constrained geometry optimization	1	113	January 15, 2025
Two particle density matrix from ccsd(t) calculation	7	523	January 13, 2025
G_tensor questions - units, magnitude, $gauge_origin	3	118	January 9, 2025
Fdiff method doubt	3	103	January 9, 2025
Regarding Antiferromagnetically coupled states in DODFT	2	107	January 6, 2025
How to run again the stopped calculation	10	620	January 2, 2025
Regarding FODFT	4	164	January 2, 2025
Understanding TDDFT output - transition moment and oscillator strength	2	271	December 22, 2024

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…