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	1402	November 22, 2024
How to use SGM method to calculate triplet excited states with ROKS? Questions	1	10	April 30, 2026
TDDFT SOC results Questions	3	82	April 28, 2026
Restarting finite difference frequency jobs Questions	3	1476	April 28, 2026
Failure in Frequency job Questions	3	61	April 24, 2026
Webinar 87: Improvements in the OO-DFT user interface Webinars	0	51	April 23, 2026
Facing convergence issue with CDFT geometry optimization Questions	1	52	April 22, 2026
Loading basis set from file? Questions	1	66	April 22, 2026
Non-adiabatic bimolecular reaction dynamics Questions	5	131	April 18, 2026
Energy inconsistency with PySCF / adcc Questions	3	112	April 17, 2026
Facing Imaginary frequency in excited state Questions	1	81	April 17, 2026
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations Questions	3	98	April 13, 2026
Crash with NO_REORIENT Questions	4	125	April 10, 2026
Facing large number of imaginary frequencies in LRC-wPBE functional Questions	3	115	April 7, 2026
Error in RI-EA-CC2 calculation Questions	3	136	April 5, 2026
Issue with BR89 Questions	3	120	April 2, 2026
IRC calculation issue Questions	2	162	April 1, 2026
NAC calculation Questions	3	192	March 27, 2026
How to generate FCIDump file Questions	3	145	March 25, 2026
SCF convergence problem in CDFT-CI calculation Questions	3	181	March 24, 2026
Strange outcome in RAS-SF calculation Questions	0	133	March 17, 2026
Speeding up ADC(2) calculations Questions	2	175	March 17, 2026
Is it possible to print gradients of several excited states? Questions	3	170	March 14, 2026
Memory and RICIS(D) calculations Questions	4	154	March 11, 2026
MRSF: differences between Q-Chem and OpenQP Questions	0	203	March 8, 2026
SOC for unrestricted TDDFT Questions	3	445	March 6, 2026
Gradient and Hessian using CCSD and EOM-CCSD Questions	3	190	March 5, 2026
Resolution of identity for CDFT? Questions	6	230	March 3, 2026
ROHF energy discrepancy between Q-Chem and CFOUR Questions	4	264	February 28, 2026
Optimal settings for large DFT calculations Questions	3	569	February 28, 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…