Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements

Author:

Dyall Kenneth G.1

Affiliation:

1. Schrödinger, Inc., 101 SW Main Street Suite 1300, Portland, Oregon 97204

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Reference49 articles.

1. Relativistic quantum chemistry: the MOLFDIR program package

2. Saue, T.; Bakken, V.; Enevoldsen, T.; Helgaker, T.; Jensen, H. J. Aa.; Laerdahl, J. K.; Ruud, K.; Thyssen, J.; Visscher, L.Dirac, a relativistic ab initio electronic structure program, Release 3.2, 2000; http://dirac.chem.sdu.dk.

3. Grant, I. P.; Quiney, H. M.InRelativistic Electronic Structure Theory. Part 1. Fundamentals;Schwerdtfeger, P., Ed.Elsevier:Amsterdam, 2002; p107.

4. High Performance Computational Chemistry Group.NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.5;Pacific Northwest National Laboratory:Richland, Washington 99352, 2003.

5. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm

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