|
MECP using penalty-constrained algorithm
|
|
4
|
230
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
97
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
164
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
137
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
169
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
199
|
July 29, 2024
|
|
Segmentation fault when state anallysis is performed
|
|
5
|
357
|
July 27, 2024
|
|
Run the AIMD under pressure
|
|
4
|
140
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
135
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
137
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
756
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
157
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
129
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1111
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
137
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
227
|
July 15, 2024
|
|
How to fix this problem?
|
|
1
|
190
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
169
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
154
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
11
|
157
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
125
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
178
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
146
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
131
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
|
3
|
142
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
184
|
July 6, 2024
|
|
EFP related query
|
|
1
|
127
|
July 4, 2024
|
|
Q-Chem Webinar 74: Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra (Kevin Carter-Fenk)
|
|
0
|
163
|
July 3, 2024
|
|
Amplitude of molecular orbitals
|
|
2
|
131
|
July 3, 2024
|
|
Read in hessian for irc jobs
|
|
3
|
172
|
June 28, 2024
|