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	335	November 22, 2024
ESP Charges from Ground and Excited States Questions	0	9	April 23, 2025
Invalid SP error in running PIMC calculation Questions	4	46	April 21, 2025
Force calculation on more than one state Questions	3	59	April 16, 2025
Optimization did not converge Questions	3	37	April 16, 2025
Pump-probe NEXAFS (TR-XAS) Questions	3	41	April 14, 2025
Issue Reproducing Polarizability Curve from Q-Chem Paper Questions	1	56	April 12, 2025
2D- Excited state Scan Questions	1	54	April 10, 2025
Different bend frequencies for a D_{infty h} tri-atomic Questions	5	55	April 10, 2025
Complete Basis Set Extrapolation Questions	1	65	April 3, 2025
CASSCF optimization file read error; PES scans Questions	4	84	March 31, 2025
wb97M-v convergence issue Questions	3	82	March 31, 2025
Problem with tuning omega in LRC-wPBE Questions	2	76	March 31, 2025
Q-chem error message Questions	2	67	March 29, 2025
TSVDW forces errors Questions	1	63	March 28, 2025
Non adiabatic coupling Questions	1	69	March 26, 2025
Does Q-Chem Support MRSF-TDDFT? Questions	2	98	March 25, 2025
RASCI from CASSCF orbitals Questions	1	73	March 21, 2025
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf Questions	2	112	March 21, 2025
Non adiabatic coupling for internal conversion rate Questions	4	124	March 21, 2025
How to interpret non adiabati coupling output Questions	3	132	March 21, 2025
How to Save Localized Orbitals? How To	3	95	March 20, 2025
Frequency calculation Questions	4	93	March 20, 2025
Dimer Method in Q-Chem 6.2 Questions	4	83	March 20, 2025
Excited state optimisation and frequency Questions	1	78	March 19, 2025
NMR jobs with triplet ground states Questions	7	499	March 19, 2025
Creation of wfx files Questions	4	98	March 18, 2025
T1 optimization in solution Questions	12	202	March 18, 2025
How to run wB97X-D3BJ or wB97X-D4? Questions	2	114	March 15, 2025
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values Questions	2	87	March 13, 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…