|
Oscillator strength formula
|
|
3
|
2765
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
386
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
708
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
401
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
380
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
382
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
345
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
378
|
January 23, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
583
|
January 18, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
383
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
498
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
997
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
461
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
335
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
372
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1458
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
407
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
1308
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
497
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
433
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
660
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
443
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
473
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
555
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
438
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
438
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
384
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
579
|
December 4, 2024
|
|
Generating spectra from snapshots
|
|
3
|
597
|
December 3, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
589
|
December 3, 2024
|