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CDFT + NCI Plots
|
|
1
|
624
|
May 31, 2024
|
|
G-tensor calcultion
|
|
1
|
724
|
May 28, 2024
|
|
Problematic description in SolventName
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1
|
651
|
May 26, 2024
|
|
Scf convergence issue
|
|
9
|
3487
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
|
|
3
|
664
|
May 24, 2024
|
|
Error in FSM method
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|
3
|
576
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
693
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
734
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
934
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
1060
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
502
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
708
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
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|
5
|
855
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
925
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
698
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
654
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
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|
7
|
990
|
May 2, 2024
|
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ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
766
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
632
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
1489
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
1317
|
April 29, 2024
|
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Wrong scf solution in the presence of effective fragments
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|
13
|
1458
|
April 28, 2024
|
|
CPSCF failed to converge
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|
2
|
900
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
1668
|
April 25, 2024
|
|
wB97M-V for excited states
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|
4
|
909
|
April 23, 2024
|
|
SAPT calculation error
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|
4
|
725
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
989
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
1319
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
1080
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
599
|
April 16, 2024
|