The use of the Lanczos procedure for calculating continuum orbitals with an 
L/sup 2/ method

Kaufmann, K.; Baumeister, W.; Jungen, M.

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

The use of the Lanczos procedure for calculating continuum orbitals with an L/sup 2/ method

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Kaufmann, K., Baumeister, W., & Jungen, M. (1987). The use of the Lanczos procedure for calculating continuum orbitals with an L/sup 2/ method. Journal of Physics B, 20(17), 4299-4308.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-74D6-C

Abstract

An L/sup 2/ method for calculating electronic Coulomb scattering wavefunctions and phaseshifts is presented which has been designed for being incorporated in quantum chemical program systems. It is based on simple matrix operations and a recursive solution of the Schrodinger equation by means of the Lanczos tridiagonalisation. In combination with a finite basis set of harmonic oscillator functions, calculations for non-spherical systems (molecules) are feasible. Results for the H and Li atoms are discussed. (21 References).