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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section02


202. POESTO: Polyatomic One-Electron Slater-Type- Orbital Integral Program

by Alice Chung Phillips, Department of Chemistry, Miami University, Oxford, Ohio 45056 and Arnold C. Wahl, Science Applications, Inc., Schaumburg, Illinois 60195

The POESTO program calculates the overlap and kinetic energy integrals over real Slater-Type Orbitals (STOs) for a polyatomic molecule, given the quantum numbers and orbital exponents for the STOs and Cartesian coordinates of atoms in the molecule. The highest allowed principal quantum number is 8. The maximum allowed number of atoms is 30 and that of STOs is 40. The output may be saved on tape. Documentation of the program appears as COMMENT statements in the main routine.

FORTRAN IV Lines of Code: 1578 Recommended Citation: A. C. Phillips and A. C. Wahl, QCPE 11, 202 (1971).


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