|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
979
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
1036
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
795
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
762
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
1121
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
857
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
730
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
1678
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
1470
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
1668
|
April 28, 2024
|
|
CPSCF failed to converge
|
|
2
|
1018
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
1954
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
1108
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
824
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
1134
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
1828
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
1241
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
689
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
876
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
883
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
889
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
1556
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
693
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1374
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
822
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
739
|
April 3, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
983
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1480
|
March 29, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
905
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
2541
|
March 26, 2024
|