Sumários
Frequency Calculations III
3 novembro 2011, 10:00 • Luís Filipe Coelho Veiros
Testing the nature of the stacionary points: frequency calculations (cont.).
Frequency Calculations II
31 outubro 2011, 12:00 • Luís Filipe Coelho Veiros
Testing the nature of the stacionary points: frequency calculations (cont.).
Frequency Calculations
27 outubro 2011, 10:00 • Luís Filipe Coelho Veiros
Testing the nature of the stacionary points: frequency calculations.
Geometry optimisation
24 outubro 2011, 12:00 • Luís Filipe Coelho Veiros
Geometry optimisation. Testing and comparing methods and basis sets (cont.).
Energy Calculations
20 outubro 2011, 10:00 • Luís Filipe Coelho Veiros
Single point energy calculations. Testing and comparing methods and basis sets.