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	1579	November 22, 2024
Some doubt regarding CAP onset Questions	3	101	July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states Questions	0	96	June 30, 2026
Unexpected Energy Ordering in TDDFT Nonequilibrium PCM Questions	1	128	June 24, 2026
Amber force field generation Questions	3	169	June 23, 2026
What sort of SCF calculations are supported with external fields? Questions	5	180	June 16, 2026
CDFT-CI Coupling convergence issue Questions	5	207	June 15, 2026
ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System Questions	6	259	June 13, 2026
Lowering amplitude threshold when doing eom CCSD job Questions	0	131	June 11, 2026
Error in RI-EA-CC2 calculation Questions	4	393	June 7, 2026
FCIDUMP support Questions	1	154	June 5, 2026
Upgrade to DFT-D4 in QChem 6.4 Questions	1	189	June 4, 2026
Electronic structures of TDDFT-1D states Questions	0	179	June 2, 2026
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ Questions	1	187	May 29, 2026
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem How To	18	4508	May 25, 2026
QM/EFP Setup in Q-Chem with Ghost Atoms Only (Excess Electron in Cavity) Questions	1	1730	May 22, 2026
Restarting finite difference frequency jobs Questions	4	1725	May 18, 2026
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues” Questions	4	649	May 18, 2026
aug-cc-pV5Z with external charges Questions	3	303	May 13, 2026
CDFT block set up How To	1	268	May 7, 2026
New basis set - excited states of Argon Questions	3	327	May 5, 2026
PES scan not respecting mem_total Questions	6	289	May 4, 2026
How to use SGM method to calculate triplet excited states with ROKS? Questions	3	389	May 3, 2026
Improving the accuracy of CPHF Questions	1	251	May 1, 2026
TDDFT SOC results Questions	3	393	April 28, 2026
Failure in Frequency job Questions	3	291	April 24, 2026
Webinar 87: Improvements in the OO-DFT user interface Webinars	0	270	April 23, 2026
Facing convergence issue with CDFT geometry optimization Questions	1	278	April 22, 2026
Loading basis set from file? Questions	1	272	April 22, 2026
Non-adiabatic bimolecular reaction dynamics Questions	5	381	April 18, 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…