|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
569
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
544
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
513
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
533
|
January 23, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
569
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
685
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1518
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
686
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
524
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
522
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1984
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
541
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
2476
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
676
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
615
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
1073
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
638
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
724
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
776
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
638
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
789
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
552
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
793
|
December 4, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
905
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
1030
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
620
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
594
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
1211
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
814
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
573
|
November 26, 2024
|