论文信息 - A universal basis set for high precision electronic structure studies

A universal basis set for high precision electronic structure studies

The accuracy of the total energies obtained for the series of 14 electron molecules N2, CO, BF, NO+ and CN- by means of matrix Hartree-Fock calculations using a universal basis set of Gaussian-type functions is reaccessed in the light of improved finite difference calculations.

D. Moncrieff | S. Wilson | J. Kobus

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