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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…

3 112 November 22, 2024
Regarding FODFT
Questions
3 39 December 20, 2024
Relax PES scan in Q chem
Questions
9 86 December 18, 2024
Failed to evaluate Schwarz integrals 2
Questions
1 53 December 18, 2024
Failed to evaluate Schwarz integrals
Questions
9 176 December 17, 2024
Unexpected high value for coupling in AIFDEM calculation
Questions
7 81 December 16, 2024
ADC(2) fails with libvmm::bad_vm_state
Questions
11 48 December 13, 2024
GDM Line Search Overstep
Questions
2 91 December 13, 2024
Understanding TDDFT output - transition moment and oscillator strength
Questions
1 72 December 6, 2024
Energy inconsistent
Questions
4 61 December 6, 2024
NACs for highly excited states with EOM-CCSD
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3 98 December 6, 2024
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
Questions
2 61 December 6, 2024
Regarding Convergence in CDFT-CI
Questions
4 141 December 4, 2024
Generating spectra from snapshots
How To
3 70 December 3, 2024
Printing hessian and delocalized internal coordinates
Questions
6 127 December 3, 2024
Constrained geometry optimization does not converge
Questions
2 86 December 2, 2024
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
Questions
4 72 December 1, 2024
Issues with CDFT analytical gradients
Questions
2 53 November 27, 2024
Calculating electrostatic potential using "ESPGrid" file
Questions
5 116 November 26, 2024
Natural orbitals (NOs) in tddft
How To
1 46 November 26, 2024
QM calculation error
Questions
1 62 November 26, 2024
QM/MM calculation error
Questions
3 85 November 26, 2024
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
Questions
3 81 November 26, 2024
Use existing MOs without new SCF cycle
How To
2 71 November 22, 2024
How to set up a "water interaction" optimization calculation?
How To
1 67 November 21, 2024
CASSCF Optimization?
Questions
3 125 November 15, 2024
Qcprog.exe not found
Questions
3 96 November 12, 2024
TPDM is not correctly computed error
Questions
4 102 November 8, 2024
LOWDIN_POPULATION and HF
Questions
6 107 November 7, 2024
Temperature effect
Questions
1 95 November 5, 2024