|
Non adiabatic coupling for internal conversion rate
|
|
4
|
754
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
979
|
March 21, 2025
|
|
Frequency calculation
|
|
4
|
678
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
|
|
4
|
715
|
March 20, 2025
|
|
Excited state optimisation and frequency
|
|
1
|
899
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
1256
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
1220
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
1387
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
704
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
672
|
March 12, 2025
|
|
Dispersion correction
|
|
11
|
1374
|
February 27, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
561
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
3285
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
782
|
February 19, 2025
|
|
Oscillator strength formula
|
|
3
|
7872
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
730
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
1064
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
637
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
652
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
624
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
600
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
609
|
January 23, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
663
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
761
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1712
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
787
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
615
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
627
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
2248
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
627
|
January 2, 2025
|