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HOMO-LUMO in SF-TDDFT method
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|
7
|
188
|
August 20, 2024
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Can libefp work with monovalent ions?
|
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0
|
87
|
August 20, 2024
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Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
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0
|
95
|
August 15, 2024
|
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Non-covalent ALMO-EDA charge transfer term
|
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4
|
121
|
August 15, 2024
|
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Bonded ALMO-EDA for F2
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5
|
241
|
August 12, 2024
|
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Iqmol 3 (latest version)
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|
2
|
147
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
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4
|
157
|
August 12, 2024
|
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BASIS2 and GPUs
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0
|
74
|
August 9, 2024
|
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CASSCF Gradients
|
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1
|
110
|
August 8, 2024
|
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Problem in GetRot
|
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3
|
105
|
August 8, 2024
|
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
|
114
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
144
|
July 29, 2024
|
|
Segmentation fault when state anallysis is performed
|
|
5
|
314
|
July 27, 2024
|
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Run the AIMD under pressure
|
|
4
|
113
|
July 26, 2024
|
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Excited state PES
|
|
1
|
104
|
July 25, 2024
|
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Memory error with HF based SAPT
|
|
1
|
114
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
697
|
July 23, 2024
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|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
126
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
97
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1034
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
115
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
165
|
July 15, 2024
|
|
How to fix this problem?
|
|
1
|
131
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
143
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
136
|
July 13, 2024
|
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Dimer calculation with one frozen molecule
|
|
11
|
134
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
105
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
135
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
114
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
101
|
July 8, 2024
|