C7801 Computational Chemistry and Molecular Modeling I

Faculty of Science
Autumn 1999
Extent and Intensity
1/1/0. 3 credit(s). Type of Completion: k (colloquium).
Teacher(s)
prof. RNDr. Jaroslav Koča, DrSc. (lecturer)
Guaranteed by
prof. RNDr. Jaroslav Koča, DrSc.
Chemistry Section - Faculty of Science
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 17 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.

  • Enrolment Statistics (recent)
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