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	112	November 22, 2024
About the Questions category	0	644	July 1, 2020
Regarding FODFT	3	39	December 20, 2024
Relax PES scan in Q chem	9	86	December 18, 2024
Failed to evaluate Schwarz integrals 2	1	53	December 18, 2024
Failed to evaluate Schwarz integrals	9	176	December 17, 2024
Unexpected high value for coupling in AIFDEM calculation	7	81	December 16, 2024
ADC(2) fails with libvmm::bad_vm_state	11	48	December 13, 2024
GDM Line Search Overstep	2	91	December 13, 2024
Understanding TDDFT output - transition moment and oscillator strength	1	72	December 6, 2024
Energy inconsistent	4	61	December 6, 2024
NACs for highly excited states with EOM-CCSD	3	98	December 6, 2024
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method	2	61	December 6, 2024
Regarding Convergence in CDFT-CI	4	141	December 4, 2024
Printing hessian and delocalized internal coordinates	6	127	December 3, 2024
Constrained geometry optimization does not converge	2	86	December 2, 2024
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1	4	72	December 1, 2024
Issues with CDFT analytical gradients	2	53	November 27, 2024
Calculating electrostatic potential using "ESPGrid" file	5	116	November 26, 2024
QM calculation error	1	62	November 26, 2024
QM/MM calculation error	3	85	November 26, 2024
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method	3	81	November 26, 2024
CASSCF Optimization?	3	125	November 15, 2024
Qcprog.exe not found	3	96	November 12, 2024
TPDM is not correctly computed error	4	102	November 8, 2024
LOWDIN_POPULATION and HF	6	107	November 7, 2024
Temperature effect	1	95	November 5, 2024
CDFT: Spin Constraints	3	110	November 4, 2024
FileMan error: Error reading bytes in file FILE_SET_TMP_SS	4	120	November 4, 2024
Molecular Orbitals	2	95	November 1, 2024

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…