Who: The course is aimed at graduate students (MSc and PhD) and undergraduate students that successfully passed introduction to quantum chemistry course, and faculty and other research staff.

 

Requirements: It is good that participants bring a laptop with installed visualization software packages.

 

* Participants who familiar with basic Gaussian and GaussView may skip first day

 

Monday 20 Jan 2020

 Presenter: Dr. Azami & Dr. Jamshidi

11:00 – 12:30

Introduction to Gaussian & Gauss View

12:30 – 14:00

Registration

14:00 – 15:00

Working with Gauss View

15:00 – 15:30

Break

15:30 – 16:30

Working with Gaussian

16:30 – 17:30

Review computer exercise

 

Tuesday 21 Jan 2020

Presenter: Prof. Jensen

9:00 – 9:45

Hartree-Fock

10:00 – 10:45

Correlated methods

11:00 – 11:30

Break

11:30 – 12:15

Correlated methods

12:30 – 14:00

Lunch

14:00 – 15:00

Theoretical exercise

15:00 – 15:30

Break

15:30 – 16:30

Theoretical exercise

16:30 – 17:30

Computer exercise

 

Wednesday 22 Jan 2020

Presenter:  Prof. Jensen 

9:00 – 9:45

Density Functional Theory

10:00 – 10:45

Basis set

11:00 – 11:30

Break

11:30 – 12:15

Wave function analysis

12:30 – 14:00

Lunch

14:00 – 15:00

MCSCF and excited states

15:00 – 15:30

Break

15:30 – 16:30

Theoretical exercise

16:30 – 17:30

Computer exercise

 

Thursday 23 Jan 2020

Presenter: Frank Jensen

9:00 – 9:45

Relativistic methods

10:00 – 10:45

Molecular properties

11:00 – 11:30

Break

11:30 – 12:15

Optimization methods

12:30 – 14:00

Lunch

14:00 – 15:00

Optimization methods

15:00 – 15:30

Break

15:30 – 16:30

Theoretical exercise

16:30 – 17:30

Computer exercise

 

Friday 24 Jan 2020

Presenter: Frank Jensen

9:00 – 9:45

Qualitative methods

10:00 – 10:45

Theoretical exercise

11:00 – 11:30

Break

11:30 – 12:15

Computer exercise 

12:30 – 14:00

Lunch

14:00 – 15:00

Computer exercise

15:00 – 15:30

Break

15:30 – 16:30

Computer exercise

16:30 – 17:30

Computer exercise