Topic Replies Views Activity
Scf convergence issue
Questions
9 3861 May 27, 2024
Non-adiabatic coupling in EOM-CCSD
Questions
3 749 May 24, 2024
Error in FSM method
Questions
3 691 May 23, 2024
Nonadiabatic Coupling using SF-TDDFT method
Questions
2 784 May 20, 2024
Error while running an excited state frequency job calculation using the TDDFT method
Questions
2 810 May 19, 2024
ALMO-EDA with user-defined basis
Questions
1 1132 May 16, 2024
EDA 2 calculation not converging
Questions
6 1172 May 17, 2024
Q-Chem Webinar 72
Questions
4 609 May 17, 2024
SMD/SM12 solvation model
Questions
3 821 May 16, 2024
Simulate UV-Vis spectra using SF-TDDFT
Questions
5 973 May 15, 2024
Asci / active size
Questions
2 1035 May 14, 2024
FNO along with single prec
Questions
3 793 May 11, 2024
User-defined basis
Questions
2 761 May 10, 2024
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
Questions
7 1118 May 2, 2024
ELF Keyword EXCHANGE is uninitialized in rem vector
Questions
5 856 April 30, 2024
Proton transfer in a Donor-Acceptor system
Questions
1 729 April 30, 2024
Spin-Orbit coupling with SF-TDDFT
Questions
6 1666 April 30, 2024
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
Questions
4 1466 April 29, 2024
Wrong scf solution in the presence of effective fragments
Questions
13 1666 April 28, 2024
CPSCF failed to converge
Questions
2 1014 April 25, 2024
Unexpected ROKS difference density
Questions
13 1942 April 25, 2024
wB97M-V for excited states
Questions
4 1105 April 23, 2024
SAPT calculation error
Questions
4 822 April 23, 2024
Cuda_error_out_of_memory
Questions
9 1130 April 23, 2024
SCF failed to converge
Questions
7 1821 April 17, 2024
Global density dependent (GDD) tuning procedure
How To
3 1279 April 17, 2024
Keywords for finding the strength value using SF-TDDFT method
Questions
7 1239 April 17, 2024
Optimization energies in IQmol
Questions
2 688 April 16, 2024
Is this too little resources
Questions
3 873 April 15, 2024
Qm/mm calculation
Questions
2 882 April 9, 2024