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 1125 November 22, 2024
How to define intermolecular distance and charge between two molecule?
How To
1 19 December 31, 2025
Facing issue with spin-contamination
Questions
1 26 December 29, 2025
Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
Questions
2 41 December 29, 2025
Gradient/Force print in cartesian format for each element
Questions
1 35 December 28, 2025
License file for 32 cores in a 128 cores computing node
Questions
1 42 December 24, 2025
Checking the input file for inconsistencies... Error Debug
Questions
3 61 December 23, 2025
Basis set compatibility issue
Questions
3 95 December 23, 2025
IEF-PCM for SMD olvation model
Questions
1 65 December 18, 2025
Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
Questions
5 98 December 18, 2025
downloading and installing qcIntel version 6402
Questions
1 74 December 17, 2025
Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
Questions
1 74 December 12, 2025
Excitation energy transfer between two carotinoids
Questions
3 94 December 12, 2025
Machine learned PES
Questions
1 123 December 1, 2025
Partial frozen scan
Questions
3 131 November 29, 2025
Dipole Moments with MBD dispersion
Questions
1 104 November 28, 2025
Correlation consistent basis sets and effective core potentials should be included?
Questions
1 161 November 28, 2025
vdW-TS (MBDVDW) vibrational frequencies
Questions
15 198 November 27, 2025
neo-scf calculations
Questions
1 93 November 25, 2025
aug-cc-pV(n+d)Z basis sets
Questions
1 101 November 25, 2025
Cannot get rid of Imaginary Frequency
Questions
3 161 November 25, 2025
TDA with RSH giving negative triplet excitation
Questions
11 205 November 24, 2025
“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
Questions
3 379 November 21, 2025
Second Derivative for DC-DFT
How To
9 357 November 21, 2025
TD-DFT geometry optimization using IEFPCM solvation model
Questions
1 135 November 20, 2025
Webinar 83: Coupled Cluster Developments in Q-Chem
Webinars
0 114 November 20, 2025
Obtaining cube file for mo's, suggesting bond breaking
Questions
2 113 November 19, 2025
Trouble using EOM-CCSD, with frozen core
Questions
6 156 November 19, 2025
Issue with S₁ State Optimization Under PCM – SCF Convergence Error
Questions
3 145 November 18, 2025
How to set broken‑symmetry state?
Questions
7 178 November 17, 2025