Abstract
Plots of the pseudopotentials, valence orbitals and their differences for FSGO, large-basis Hartree-Fock-Roothaan and pseudopotential calculations on Li2 are presented. In agreement with earlier arguments, it is concluded that the success of the FSGO procedure depends upon a balanced description of core and valence orbitals. If the description of the core is improved compared to the simple FSGO single-Gaussian characterization, the use of simple FSGO for the valence density is not well attuned to the (more structured) core, and poor results are obtained. Conversely, a proper FSGO pseudopotential yields highly satisfactory FSGO valence orbitals, but is not successful if applied in a large-basis ab initio calculation.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 324-334 |
| Number of pages | 11 |
| Journal | Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics |
| Volume | 74 |
| DOIs | |
| State | Published - Dec 1 1978 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'Comparison of FSGO, Hartree-Fock-Roothaan and pseudopotential calculations for Li<sub>2</sub>'. Together they form a unique fingerprint.
Cite this
Ratner, M. A., Frost, A. A., Topiol, S., & Sabin, J. R. (1978). Comparison of FSGO, Hartree-Fock-Roothaan and pseudopotential calculations for Li2. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 74, 324-334. https://doi.org/10.1039/F29787400324