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- W2163977655 abstract "A comparison of matrix Hartree-Fock calculations using basis sets of Gaussian-type functions with numerical Hartree-Fock studies is made for the ground state of the nitrogen molecule. The use of both atom- and bond-centred functions is investigated. It is shown that by employing systematic sequences of even-tempered basis sets the accuracy achieved in the numerical Hartree-Fock calculations can be approached when basis sets of atom-centred functions are employed and can be matched when bond-centred functions are included. An energy of -108.993 823 Hartree is obtained within the algebraic approximation which should be compared with -108.993 808 Hartree from previously reported fully numerical and semi-numerical calculations. The advantages of the matrix Hartree-Fock method are emphasized." @default.
- W2163977655 created "2016-06-24" @default.
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- W2163977655 date "1993-05-28" @default.
- W2163977655 modified "2023-10-16" @default.
- W2163977655 title "On the accuracy of the algebraic approximation in molecular electronic structure calculations. III. Comparison of matrix Hartree-Fock and numerical Hartree-Fock calculations for the ground state of the nitrogen molecule" @default.
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- W2163977655 doi "https://doi.org/10.1088/0953-4075/26/10/003" @default.
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