Questions


Topic Replies Views Activity
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…

3 406 November 22, 2024
About the Questions category
0 745 July 1, 2020
Too large imaginary frequency
0 3 May 29, 2025
Enhancing Molecular Manipulation in IQmol
0 8 May 29, 2025
BASIS2 and GPUs - again
4 14 May 29, 2025
CPSCF Failure error in Frequency calculations
3 39 May 27, 2025
SCF convergence problem
4 55 May 26, 2025
Crash during QMMM calculations
6 61 May 25, 2025
CCSD for core excited electrons
4 47 May 21, 2025
How to get NTO pictures or plots of molecules
1 32 May 18, 2025
Restart crashed SCF calculation
3 46 May 16, 2025
Simulating spectra with implicit solvent models
1 61 May 13, 2025
Error in SCF convergance
1 51 May 11, 2025
Ask for temeparture command
1 43 May 11, 2025
Mixed basis give me this error code
1 49 May 10, 2025
CCSD(T) Harmonic and Anharmonic Frequencies
1 74 May 8, 2025
Issue Submitting Job to Q-Chem Server via IQmol
4 72 May 5, 2025
B3LYP+XDM and RI problem
2 67 May 4, 2025
TMI of strongly coupled excited states
1 58 May 3, 2025
Using EFP to model Water/Ionic Liquid mixture
0 62 May 1, 2025
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
0 59 May 1, 2025
Freezeing molecular structure in MM calculations
1 62 April 30, 2025
Ab Initio molecular dynamics with fixed QM potential
1 57 April 29, 2025
BSSE error input file
3 85 April 29, 2025
ESP Charges from Ground and Excited States
5 98 April 25, 2025
Invalid SP error in running PIMC calculation
4 195 April 21, 2025
Force calculation on more than one state
3 95 April 16, 2025
Optimization did not converge
3 85 April 16, 2025
Pump-probe NEXAFS (TR-XAS)
3 84 April 14, 2025
Issue Reproducing Polarizability Curve from Q-Chem Paper
1 94 April 12, 2025