Self-Consistent Field Calculations Spreadsheet


A Self-Consistent Field Calculations Spreadsheet can help your students understand the self-consistent field (SCF) procedure, typically presented in an undergraduate physical chemistry course. The spreadsheet helps students easily perform SCF calculations on a two-electron atom and see graphically how the proper solution is obtained. It is also possible for more advanced students to apply this spreadsheet to more ambitious systems. The wave function for the two-electron atom is assumed to be a product of two identical one-electron orbital functions. The system is assumed to be a spin-singlet so that only the spatial functions need to be considered here. The SCF procedure involves two repeated steps. First, using a guess for the orbital function, an effective potential is generated. Second, with this effective potential, the differential equation for the orbital function is solved. The new orbital function is used to generate a new effective potential, which is then used to generate a newer orbital function. The procedure is repeated until successive orbital functions are considered to be close enough to each other. A Self-Consistent Field Calculations Spreadsheet file contains two spreadsheets. The first is the one described in the associated article (1). It performs the calculation with relatively simple approximations and numerical methods, and serves to illustrate the SCF procedure for the student. The second presents a more sophisticated calculation that may be of interest to more advanced students.
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Self-Consistent Field Calculations Spreadsheet   
(Software, Instructional Material (1))
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