|
Does Q-Chem Support MRSF-TDDFT?
|
|
2
|
619
|
March 25, 2025
|
|
RASCI from CASSCF orbitals
|
|
1
|
395
|
March 21, 2025
|
|
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
|
|
2
|
605
|
March 21, 2025
|
|
Non adiabatic coupling for internal conversion rate
|
|
4
|
428
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
632
|
March 21, 2025
|
|
Frequency calculation
|
|
4
|
371
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
|
|
4
|
449
|
March 20, 2025
|
|
Excited state optimisation and frequency
|
|
1
|
490
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
818
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
760
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
733
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
460
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
408
|
March 12, 2025
|
|
Dispersion correction
|
|
11
|
713
|
February 27, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
364
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
1231
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
391
|
February 19, 2025
|
|
Oscillator strength formula
|
|
3
|
3659
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
428
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
766
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
435
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
425
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
412
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
396
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
421
|
January 23, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
425
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
550
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1109
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
508
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
392
|
January 9, 2025
|