|
Vertical models of PES
|
|
4
|
622
|
March 12, 2025
|
|
Dispersion correction
|
|
11
|
1227
|
February 27, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
528
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
3046
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
705
|
February 19, 2025
|
|
Oscillator strength formula
|
|
3
|
7601
|
February 13, 2025
|
|
SCF energy gradient gives NAN values for organometallic compound
|
|
5
|
680
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
|
4
|
998
|
February 7, 2025
|
|
Q-Chem Fatal Error (RefCount.h)
|
|
2
|
595
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
610
|
February 5, 2025
|
|
ONIOM for variable QM types
|
|
1
|
582
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
562
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
576
|
January 23, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
613
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
719
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1599
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
737
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
580
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
573
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
2095
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
588
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
2659
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
738
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
663
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
1150
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
697
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
797
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
833
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
691
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
838
|
December 6, 2024
|