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 1732 November 22, 2024
Dyson orbitals between EOM-IP and EOM-DIP states with a CAP active
Questions
0 35 September 2, 2026
ALMO-FODFT Compatibility with Double-Hybrid Functionals in Q-Chem
Questions
0 40 September 1, 2026
Frequency calculation stalls during CPSCF/CPCM-SWIG Hessian step
Questions
3 81 August 31, 2026
Spherical or Cartesian
Questions
4 88 August 26, 2026
r2scan very slow (not scf but doing extra calculations)
How To
1 85 August 20, 2026
Structure Beakdown duing QM/MM calculation
Questions
1 87 August 17, 2026
Q-Chem Webinar 89: M-Chem
Webinars
0 108 August 13, 2026
NAC rem variable error
Questions
1 153 August 5, 2026
ALMO_EDA job failure
Questions
3 655 August 10, 2026
BSSE error input file
Questions
5 712 August 10, 2026
Electron Coupling Calculation with CDFT and CDFT-CI approach
Questions
0 147 August 5, 2026
Webinar 88: What's new in Q-Chem 7
Announcements
0 172 July 28, 2026
CDFT-CI convergence issue
Questions
1 193 July 26, 2026
BOMD of two cationic fragments (coulomb explosion)
Questions
1 224 July 24, 2026
Help with incremental FCI (iFCI) example
Questions
1 924 March 12, 2023
Some doubt regarding CAP onset
Questions
3 247 July 6, 2026
Calculation of transition density matrices between CVS-ADC(2)-x excited states
Questions
0 208 June 30, 2026
Unexpected Energy Ordering in TDDFT Nonequilibrium PCM
Questions
1 238 June 24, 2026
Amber force field generation
Questions
3 314 June 23, 2026
What sort of SCF calculations are supported with external fields?
Questions
5 331 June 16, 2026
CDFT-CI Coupling convergence issue
Questions
5 345 June 15, 2026
ALMO-EDA/COVP SCF Convergence Failure for Open-Shell Anion Radical System
Questions
6 439 June 13, 2026
Lowering amplitude threshold when doing eom CCSD job
Questions
0 239 June 11, 2026
Error in RI-EA-CC2 calculation
Questions
4 502 June 7, 2026
FCIDUMP support
Questions
1 273 June 5, 2026
Upgrade to DFT-D4 in QChem 6.4
Questions
1 312 June 4, 2026
Electronic structures of TDDFT-1D states
Questions
0 286 June 2, 2026
Challenges in CDFT Geometry Optimization Using aug-cc-pVDZ
Questions
1 306 May 29, 2026
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
How To
18 4750 May 25, 2026