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Journal Article

Semiempirical NDDO Calculations with STO-3G and 4-31G Basis Sets

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Thiel, W. (1981). Semiempirical NDDO Calculations with STO-3G and 4-31G Basis Sets. Theoretica Chimica Acta, 59(2), 191-208. doi:10.1007/BF00552539.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-F60E-6
Possible refinements of semiempirical methods include the use of larger basis sets and of correlated wave functions. These possibilities are investigated in semiempirical NDDO SCF calculations with the STO-3G and 4-31G basis sets, and in correlated calculations at the STO-3G level. The present approach is characterized by the analytical evaluation of all one-center terms and two-electron integrals, and the semiempirical adjustment of the remaining one-electron integrals and the nuclear repulsions. The NDDO SCF results tend to reproduce the correspondingab initio results more closely than experimental data, even if they are parametrized with respect to experiment. The explicit inclusion of electron correlation at the STO-3G level improves the calculated results only slightly.