|
IRC error in qchem 6.2
|
|
0
|
214
|
January 23, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
221
|
January 18, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
213
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
240
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
674
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
241
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
186
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
210
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
911
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
252
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
631
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
281
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
249
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
421
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
269
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
247
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
304
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
238
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
264
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
245
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
360
|
December 4, 2024
|
|
Generating spectra from snapshots
|
|
3
|
289
|
December 3, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
310
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
279
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
234
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
238
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
334
|
November 26, 2024
|
|
Natural orbitals (NOs) in tddft
|
|
1
|
266
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
294
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
284
|
November 26, 2024
|