Dipole and overlap integrals between slater-type functions and continuum coulomb functions

✍ Scribed by Kate K. Docken; A. Lewis Ford

• Publisher: Elsevier Science
• Year: 1976
• Tongue: English
• Weight: 529 KB
• Volume: 11
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(76)90039-4

✦ Synopsis

Title of program: ONEINT Nature of physical problem Two-center one-electron dipole and overlap integrals between Catalogue number: ABWB Compile time 7 seconds; one center expansion requires 10 printer seconds and for each Coulomb energy approximately 0.1 sec-No. of cards in combined program and test deck: 839 ond per integral is required.

Card punching: BCD Unusual features of the program

The more Coulomb energies that are computed in a given run, Keywords.

. the more time-efficient the overall integral program becomes. Molecular physics quantum chemistry, theoretical methods, dipole integral, coulomb, molecular electronic continuum,