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	1432	November 22, 2024
aug-cc-pV5Z with external charges Questions	3	75	May 13, 2026
CDFT block set up How To	1	67	May 7, 2026
New basis set - excited states of Argon Questions	3	102	May 5, 2026
PES scan not respecting mem_total Questions	6	83	May 4, 2026
How to use SGM method to calculate triplet excited states with ROKS? Questions	3	85	May 3, 2026
Improving the accuracy of CPHF Questions	1	67	May 1, 2026
TDDFT SOC results Questions	3	153	April 28, 2026
Restarting finite difference frequency jobs Questions	3	1528	April 28, 2026
Failure in Frequency job Questions	3	112	April 24, 2026
Webinar 87: Improvements in the OO-DFT user interface Webinars	0	103	April 23, 2026
Facing convergence issue with CDFT geometry optimization Questions	1	99	April 22, 2026
Loading basis set from file? Questions	1	113	April 22, 2026
Non-adiabatic bimolecular reaction dynamics Questions	5	187	April 18, 2026
Energy inconsistency with PySCF / adcc Questions	3	174	April 17, 2026
Facing Imaginary frequency in excited state Questions	1	128	April 17, 2026
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations Questions	3	138	April 13, 2026
Crash with NO_REORIENT Questions	4	174	April 10, 2026
Facing large number of imaginary frequencies in LRC-wPBE functional Questions	3	159	April 7, 2026
Error in RI-EA-CC2 calculation Questions	3	188	April 5, 2026
Issue with BR89 Questions	3	171	April 2, 2026
IRC calculation issue Questions	2	210	April 1, 2026
NAC calculation Questions	3	243	March 27, 2026
How to generate FCIDump file Questions	3	189	March 25, 2026
SCF convergence problem in CDFT-CI calculation Questions	3	239	March 24, 2026
Strange outcome in RAS-SF calculation Questions	0	171	March 17, 2026
Speeding up ADC(2) calculations Questions	2	227	March 17, 2026
Is it possible to print gradients of several excited states? Questions	3	206	March 14, 2026
Memory and RICIS(D) calculations Questions	4	198	March 11, 2026
MRSF: differences between Q-Chem and OpenQP Questions	0	255	March 8, 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…