PřF:C7790 Computat. Chem. and Molec.

C7790 Computational Chemistry and Molecular Modeling I

Faculty of Science
Autumn 1999

Extent and Intensity

1/1/0. 3 credit(s). Type of Completion: zk (examination).

Teacher(s)

prof. RNDr. Jaroslav Koča, DrSc. (lecturer)

Guaranteed by

Course Enrolment Limitations

The course is also offered to the students of the fields other than those the course is directly associated with.

fields of study / plans the course is directly associated with

there are 16 fields of study the course is directly associated with, display

Syllabus

Basic methods to calculate energy of a molecular system. Description of molecular geometry by Cartesian and internal coordinates. Molecular mechanics. Basic interactions and their expression. Quantum chemistry methods. Energy minimization, relaxation, constraints and restraints, driving. Basic categories of minimization techniques, their advantages and limitations. Potential energy hypersurfaces (PES). Stationary points on PES. Program SPARTAN. Basic functions. How to study conformational behavior. How to calculate structure and energy. Computer assited organic synthesis. Program PEGAS.

Language of instruction

Czech

Further comments (probably available only in Czech)

The course is taught annually.
The course is taught: every week.
General note: v a.r.2000/01.

Listed among pre-requisites of other courses