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University of Parma
Course catalogue
Università degli Studi di Parma
course catalogue

COMPUTATIONAL CHEMISTRY
cod. 07509

Academic year 2009/10
3° year of course - Second semester
Professor
Academic discipline
Chimica fisica (CHIM/02)
Field
Discipline inorganiche chimico fisiche
Type of training activity
Characterising
48 hours
of face-to-face activities
6 credits
hub:
course unit
in - - -
lectures timetable unavailable
exam calls
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Learning objectives

The course is aimed at developing the knowledge and critical use of computational tools for the characterization of molecular properties.

Prerequisites

Chemical Physics II<br />

Course unit content

<br />THE MOLECULA CONFORMATION: EMPIRICAL METHODS<br />Empirical force fields for the computation of vibrational frequencies. Molecular Mechanics (MM): force fields for the determination of molecular geometry and conformation. Molecular dynamics based on MM methods.<br />COMPUTATION OF THE MOLECULAR ELECTRONIC STRUCTURE: SEMIEMPIRICAL METHODS<br />pI-conjugated molecules: beyond the Hückel method. Organic molecules: methods disregarding the ''differential overlap'' (CNDO, INDO, AMI1...). Complex molecules and molecla solids: the extended Hückel method.<br />COMPUTATION OF THE MOLECULAR ELECTRONIC STRUCTURE: AB INITIO METHODS<br />The self-consistent Hatree-Fock method. Basis set. Electron correlation: Configuration interaction (CI), Moeller-Plesset (MP) and Coupled Cluster (CC) methods. Valence Bond and generalized Valence Bond. Density Functional Theory (DFT).<br /> 

Full programme

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Bibliography

J.M. Goodman "Chemical application of molecular modeling" (Royal Society of Chemistry, 1998)<br />F. Jensen "An introduction to computational Chemistry" (Wiley, 1998)

Teaching methods

After a short theoretical introduction to the various types of computational methods, the student will be guided to the practical uses of programs at the computer. The evaluaton is based on a written report illustrating the application of the computational methods to a specific example.

Assessment methods and criteria

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Other information

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