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Simple test of the utility of modified Hartree‐Fock orbitals: The He atom
Author(s) -
Palting Pancracio,
Sanders William A.
Publication year - 1973
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.560070212
Subject(s) - atomic orbital , sto ng basis sets , basis set , hartree–fock method , molecular orbital , slater type orbital , simple (philosophy) , atom (system on chip) , basis (linear algebra) , atomic physics , chemistry , physics , linear combination of atomic orbitals , molecular physics , quantum mechanics , computational chemistry , molecule , density functional theory , mathematics , geometry , computer science , electron , philosophy , epistemology , embedded system
A method proposed recently for the generation of modified Hartree‐Fock virtual orbitals has been tested by performing a simple configuration‐interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.