|
NMR jobs with triplet ground states
|
|
7
|
992
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
941
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
982
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
562
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
531
|
March 12, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
953
|
March 3, 2025
|
|
Dispersion correction
|
|
11
|
1023
|
February 27, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
796
|
February 21, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
442
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
2274
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
539
|
February 19, 2025
|
|
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
|
|
0
|
715
|
February 13, 2025
|
|
Oscillator strength formula
|
|
3
|
5296
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
565
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
889
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
523
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
536
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
503
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
479
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
504
|
January 23, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
757
|
January 18, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
526
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
654
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1324
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
632
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
486
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
481
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1868
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
501
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
2121
|
December 22, 2024
|