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 1352 November 22, 2024
Issue with BR89
Questions
3 12 April 2, 2026
IRC calculation issue
Questions
2 44 April 1, 2026
NAC calculation
Questions
3 102 March 27, 2026
How to generate FCIDump file
Questions
3 69 March 25, 2026
SCF convergence problem in CDFT-CI calculation
Questions
3 98 March 24, 2026
Strange outcome in RAS-SF calculation
Questions
0 66 March 17, 2026
Speeding up ADC(2) calculations
Questions
2 96 March 17, 2026
Is it possible to print gradients of several excited states?
Questions
3 106 March 14, 2026
Memory and RICIS(D) calculations
Questions
4 87 March 11, 2026
MRSF: differences between Q-Chem and OpenQP
Questions
0 110 March 8, 2026
SOC for unrestricted TDDFT
Questions
3 316 March 6, 2026
Gradient and Hessian using CCSD and EOM-CCSD
Questions
3 112 March 5, 2026
Resolution of identity for CDFT?
Questions
6 144 March 3, 2026
ROHF energy discrepancy between Q-Chem and CFOUR
Questions
4 168 February 28, 2026
Optimal settings for large DFT calculations
Questions
3 510 February 28, 2026
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
Questions
3 117 February 26, 2026
Geometry Optimization with SS_PCM
Questions
1 137 February 25, 2026
Thresh/s2thresh 14?
Questions
8 158 February 24, 2026
Normal Modes Question
Questions
3 304 February 23, 2026
Symmetry in CCSD(T) frequency calculation
Questions
4 167 February 23, 2026
Symmetry of EOM-EA-CCSD. Significance?
Questions
1 167 February 21, 2026
Units of vibrational eigenvectors
Questions
2 207 February 20, 2026
EOM-EA-CCSD on a Excited state
Questions
1 136 February 20, 2026
ROKS emission energy with nonequilibrium solvent
Questions
0 128 February 20, 2026
Dyson orbital using EOMCCSDT-IP
Questions
1 159 February 20, 2026
Frequency calculation speedup
Questions
1 293 February 19, 2026
What is the correct input for the GEOM_OPT_MODE
Questions
2 175 February 19, 2026
Large number of imaginary frequencies with ROKS and delta SCF
Questions
1 140 February 19, 2026
Ehrenfest Molecular Dynamics
Questions
2 156 February 19, 2026