✦ LIBER ✦

A program for generating complete active spaces for relativistic atomic structure calculations

✍ Scribed by Farid A. Parpia; Wasantha P. Wijesundera; Ian P. Grant

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 1018 KB
Volume: 76
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(93)90126-w

No coin nor oath required. For personal study only.

✦ Synopsis

Let J be the total angular momentum quantum number of an N-electron system; let P be the system's parity quantum number; let (nh), or equivalently (nK), be an ordered set of relativistic subshells. The coitesponding complete active space (CAS) is the set of configuration symmetry functions, (I 7jP)) generated from all permissible subshell occupations and couplings that yield the required total angular momentum and parity. We present a program that generates CAS5 in ii coupling.

📜 SIMILAR VOLUMES

HFS92: A program for relativistic atomic

HFS92: A program for relativistic atomic hyperfine structure calculations

✍ P. Jönsson; F.A. Parpia; C.Froese Fischer 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 446 KB

Numerical electronic structure calculati

Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations

✍ Dirk Andrae; Markus Reiher; Juergen Hinze 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB 👁 1 views

The pairs of radial functions P i and Q i , which are part of the four-component single-particle spinors in the relativistic description of the electronic structure of bound states of atoms, are usually determined as solutions of eigenvalue problems. The latter constitute two-point boundary value pr

Perturbation theory of the electron corr

Perturbation theory of the electron correlation effects for atomic and molecular properties VI. Complete active space (CAS) SCF and MBPT calculations of electric properties of the FH molecule

✍ Geerd H.F. Diercksen; Vladimir Kellö; Björn O. Roos; Andrzej J. Sadlej 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 655 KB

Full valence complete active space SCF,

Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2

✍ Christopher J. Cramer; Frederic J. Dulles; Joey W. Storer; Sharon E. Worthington 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 672 KB