|
Dispersion correction
|
|
11
|
1354
|
February 27, 2025
|
|
Setting up emission calculation with ptSS-PCM
|
|
2
|
1001
|
February 21, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
558
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
3270
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
781
|
February 19, 2025
|
|
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
|
|
0
|
904
|
February 13, 2025
|
|
Oscillator strength formula
|
|
3
|
7856
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
727
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
1060
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
633
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
649
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
623
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
598
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
608
|
January 23, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
938
|
January 18, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
660
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
757
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1707
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
786
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
614
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
623
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
2243
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
624
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
2786
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
801
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
706
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
1239
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
741
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
866
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
890
|
December 13, 2024
|