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Highly accurate Gaussian basis sets for some 14‐electron diatomic systems *
Author(s) -
Neto A. Canal,
Jorge F. E.,
Centoducatte R.
Publication year - 2002
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.10106
Subject(s) - basis (linear algebra) , sto ng basis sets , gaussian , diatomic molecule , multipole expansion , basis function , chemistry , gauss , ground state , atom (system on chip) , atomic physics , hartree–fock method , computational chemistry , physics , quantum mechanics , basis set , mathematics , molecule , geometry , computer science , linear combination of atomic orbitals , density functional theory , embedded system
A molecular improved generator coordinate Hartree–Fock (HF) method is used to generate highly accurate Gaussian basis sets for N 2 , BF, CO, NO + , and CN − . For these molecular systems, sequences of basis sets of atom‐centred Gaussian‐type functions are employed to explore the accuracy achieved with this method. Our ground state HF total energies are lower than the corresponding ones calculated with other basis sets of primitive Gaussian‐type functions reported in the literature. For the molecular systems here studied, the differences between the HF total energy results obtained with our largest basis sets and with a numerical HF method are equals to 38.2, 13.9, 33.0, 76.7, and 55.7 μhartree for N 2 , BF, CO, NO + , and CN − , respectively. We have also calculated the multipole electric moments and compare them with the corresponding experimental values and with results computed by other approaches. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002