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	1699	November 22, 2024
About the Questions category	0	1313	July 1, 2020
Structure Beakdown duing QM/MM calculation	1	61	August 17, 2026
NAC rem variable error	1	132	August 5, 2026
ALMO_EDA job failure	3	618	August 10, 2026
BSSE error input file	5	684	August 10, 2026
Electron Coupling Calculation with CDFT and CDFT-CI approach	0	114	August 5, 2026
CDFT-CI convergence issue	1	162	July 26, 2026
BOMD of two cationic fragments (coulomb explosion)	1	189	July 24, 2026
Help with incremental FCI (iFCI) example	1	907	March 12, 2023
Some doubt regarding CAP onset	3	212	July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states	0	184	June 30, 2026
Unexpected Energy Ordering in TDDFT Nonequilibrium PCM	1	212	June 24, 2026
Amber force field generation	3	285	June 23, 2026
What sort of SCF calculations are supported with external fields?	5	305	June 16, 2026
CDFT-CI Coupling convergence issue	5	304	June 15, 2026
ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System	6	406	June 13, 2026
Lowering amplitude threshold when doing eom CCSD job	0	218	June 11, 2026
Error in RI-EA-CC2 calculation	4	475	June 7, 2026
FCIDUMP support	1	250	June 5, 2026
Upgrade to DFT-D4 in QChem 6.4	1	277	June 4, 2026
Electronic structures of TDDFT-1D states	0	263	June 2, 2026
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ	1	281	May 29, 2026
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity)	1	1806	May 22, 2026
Restarting finite difference frequency jobs	4	1815	May 18, 2026
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”	4	722	May 18, 2026
aug-cc-pV5Z with external charges	3	381	May 13, 2026
New basis set - excited states of Argon	3	428	May 5, 2026
PES scan not respecting mem_total	6	389	May 4, 2026
How to use SGM method to calculate triplet excited states with ROKS?	3	502	May 3, 2026

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…