Premium
Electron propagator test of atomic natural orbital basis sets
Author(s) -
Lin JyhShing,
Ortiz J. V.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382457
Subject(s) - propagator , atomic orbital , ionization , basis set , atomic physics , natural bond orbital , electron , ionization energy , polarization (electrochemistry) , physics , chemistry , quantum mechanics , molecule , ion
Electron propagator calculations of Sc and Ti ionization energies employing contractions based on atomic natural orbitals reveal the soundness of this approach for choosing basis sets. Errors in total energies greatly exceed those for ionization energies, where contraction errors are reduced to less than 1 mhartree. Systematic improvements involve retention of natural orbitals with lower occupation numbers and augmentation with diffuse and polarization functions.