|
Welcome to Q-Chem Talk
|
|
1
|
1327
|
July 1, 2020
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
4
|
41
|
May 2, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
60
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
27
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
32
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
98
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
63
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
76
|
April 28, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
0
|
45
|
April 25, 2024
|
|
SMD/SM12 solvation model
|
|
2
|
47
|
April 25, 2024
|
|
CPSCF failed to converge
|
|
2
|
60
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
213
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
70
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
88
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
50
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
217
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
74
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
197
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
40
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
52
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
82
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
61
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
150
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
75
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
400
|
April 5, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
436
|
April 4, 2024
|
|
Error in RAS-3SF
|
|
0
|
61
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
85
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
69
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
91
|
March 30, 2024
|