|
EDA 2 calculation not converging
|
|
6
|
842
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
428
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
574
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
686
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
765
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
557
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
532
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
772
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
606
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
514
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
1047
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
1061
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
1119
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
699
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
1324
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
635
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
583
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
790
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
1143
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
860
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
479
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
573
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
642
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
640
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
998
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
522
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1063
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
602
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
538
|
April 3, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
737
|
March 30, 2024
|