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17:00 - 20:00 (3h)
Welcome Desk
Welcome Desk and Keys
9:00 - 10:30 (1h30)
Introduction to Jupyter Notebooks
Espace Pouillon
10:30 - 11:00 (30min)
Coffee break
11:00 - 12:30 (1h30)
Hartree–Fock (1)
Espace Pouillon
12:30 - 14:00 (1h30)
Lunch
Espace Pouillon
14:00 - 15:00 (1h)
Hartree-Fock (2)
Espace Pouillon
15:00 - 16:00 (1h)
Density Functional Theory (1)
Espace Pouillon
16:00 - 16:30 (30min)
Coffee break
Espace Pouillon
16:30 - 17:30 (1h)
Density Functional Theory (2)
Espace Pouillon
19:00 - 22:30 (3h30)
Dinner
9:00 - 10:30 (1h30)
Electronic correlation, 2-particles density
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10:30 - 11:00 (30min)
Coffee break
11:00 - 12:30 (1h30)
MCSCF
Espace Pouillon
12:30 - 14:00 (1h30)
Lunch
14:00 - 16:00 (2h)
Structure optimization and vibrational spectroscopy (1)
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16:00 - 16:30 (30min)
Coffee break
Espace Pouillon
16:30 - 17:30 (1h)
Structure optimization and vibrational spectroscopy (2)
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17:30 - 22:30 (5h)
Free Dinner
9:00 - 10:30 (1h30)
Force fields and re-parametrization
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10:30 - 11:00 (30min)
Coffee break
11:00 - 12:30 (1h30)
Conformational search, QM/MM, environment
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12:30 - 14:00 (1h30)
Lunch
14:00 - 15:30 (1h30)
Force Fields parametrization with Neural Network Potentials
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15:30 - 16:00 (30min)
Coffee break
16:00 - 17:30 (1h30)
Free energy sampling methods
Espace Pouillon
19:00 - 22:30 (3h30)
School Dinner
9:00 - 10:30 (1h30)
Introductin to aromaticity: NICS(1), IMS2D, IMS3D
Espace Pouillon
10:30 - 11:00 (30min)
Coffee break
11:00 - 12:30 (1h30)
Introductin to aromaticity: NICS(1), IMS2D, IMS3D
Espace Pouillon
12:30 - 22:30 (10h)
Free afternoon and Free Dinner
9:00 - 10:30 (1h30)
Introduction to electronic spectroscopies, UV-Vis, ECD
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10:30 - 11:00 (30min)
Coffee break
11:00 - 12:30 (1h30)
Conformationally averaged spectra
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