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Near hartree-fock quality gaussian type orbital basis sets for the first- and third-row atoms
| Content Provider | NASA Technical Reports Server (NTRS) |
|---|---|
| Author | Partridge, Harry |
| Copyright Year | 1989 |
| Description | Energy-optimized, near Hartree-Fock (NHF) quality Gaussian type orbital (GTO) basis sets are reported for the second-row (Li to Ne) and fourth-row (K to Kr) atoms. The most accurate basis sets reported for the second row are (18s 13p) sets which are with 4 micro E(H) of the numerical Hartree-Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the second-row transition metal atoms the (20s 12p 9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate Slater type orbital sets. Supplementing the (20s 12p 9d) basis sets optimized for the lowest state with the 4s(2)3d(n) occupation with a diffuse d function gives self-consistent-field energy separations to the 4s(1)3d(n+1) and 3d(n+2) states which are within 100 micro E(H) of the NHF results. The most accurate basis sets for the transition metal atoms are with 30 micro E(H) of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P) and Be(3P). |
| File Size | 8651257 |
| Page Count | 225 |
| File Format | |
| Alternate Webpage(s) | http://archive.org/details/NASA_NTRS_Archive_19890016686 |
| Archival Resource Key | ark:/13960/t44r2ss9n |
| Language | English |
| Publisher Date | 1989-01-01 |
| Access Restriction | Open |
| Subject Keyword | Inorganic And Physical Chemistry Self Consistent Fields Atoms Hartree Approximation Shell Theory Optimization Tables Data Computational Chemistry Slater Orbitals Valence Electron Orbitals Quantum Electrodynamics Eigenvectors Newton-raphson Method Chemical Elements Atomic Structure Atomic Energy Levels Ntrs Nasa Technical Reports Server (ntrs) Nasa Technical Reports Server Aerodynamics Aircraft Aerospace Engineering Aerospace Aeronautic Space Science |
| Content Type | Text |
| Resource Type | Technical Report |
