|
About the Questions category
|
|
0
|
559
|
July 1, 2020
|
|
Run the AIMD under pressure
|
|
4
|
31
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
19
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
19
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
598
|
July 23, 2024
|
|
Bonded ALMO-EDA for F2
|
|
3
|
108
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
40
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
24
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
826
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
45
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
68
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
54
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
72
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
12
|
60
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
36
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
38
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
47
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
49
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
|
3
|
47
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
73
|
July 6, 2024
|
|
EFP related query
|
|
1
|
57
|
July 4, 2024
|
|
Amplitude of molecular orbitals
|
|
2
|
54
|
July 3, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
12
|
218
|
July 2, 2024
|
|
Read in hessian for irc jobs
|
|
3
|
74
|
June 28, 2024
|
|
Quasiclassical MD
|
|
6
|
118
|
June 27, 2024
|
|
ASCI+PT2 Problem
|
|
6
|
103
|
June 23, 2024
|
|
Population analysis of HF & CCSD
|
|
5
|
97
|
June 22, 2024
|
|
FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
|
|
11
|
104
|
June 22, 2024
|
|
Timings for fno
|
|
3
|
69
|
June 21, 2024
|
|
EFP-EFP polarization damping result in polarization blow-up
|
|
4
|
119
|
June 20, 2024
|