|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
|
0
|
264
|
August 15, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
243
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
389
|
August 12, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
452
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
343
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
155
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
285
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
250
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
411
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
400
|
July 29, 2024
|
|
Segmentation fault when state anallysis is performed
|
|
5
|
475
|
July 27, 2024
|
|
Run the AIMD under pressure
|
|
4
|
232
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
213
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
232
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
872
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
264
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
227
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1341
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
209
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
367
|
July 15, 2024
|
|
How to fix this problem?
|
|
1
|
381
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
245
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
233
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
11
|
354
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
244
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
331
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
253
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
224
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
|
3
|
255
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
299
|
July 6, 2024
|