CPS 417 - Introduction to Computational Chemistry

Institution:

SUNY College at Brockport

Subject:

Description:

Cross-listed as CHM 417. An introduction to classical and quantum simulation methods as applied to chemistry-related problems and computational chemistry software packages. Part I: introductory material, potential energy surfaces, vibrational and electronic properties of molecules, and capabilities/limitations of computational chemistry. Part II: classical molecular simulation methods, molecular dynamics, molecular mechanics, Monte Carlo calculations, normal coordinate analysis, computer ? measurement?of materials properties. Part III: the Schrodinger equation, common electronic structure methods, basic sets, geometric optimization, and molecular properties. 3 Cr.

Credits:

3.00

Credit Hours:

Prerequisites:

Corequisites:

Exclusions:

Level:

Instructional Type:

Lecture

Notes:

Additional Information:

Historical Version(s):

Institution Website:

www.brockport.edu

Phone Number:

(585) 395-2361

Regional Accreditation:

Middle States Association of Colleges and Schools

Calendar System:

Semester

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