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- W2023215258 abstract "The simulated ab initio molecular orbital SAMO method has been extended to study the use of basis sets larger than minimum basis sets for hydrocarbon molecules and polymers. Inclusion of polarization functions leads to no new features but the diffuse nature of double zeta basis sets requires, for the simulation of molecular properties, larger pattern molecules than was previously the case. For polymers, the approximations made within the ab initio crystal orbital method are comparable to those made in the SAMO method and the results are correspondingly closely similar. The problem of near linear dependence in the basis set for polymers is thoroughly discussed. This study opens up the SAMO method to the utilization of a wider range of extended basis function." @default.
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- W2023215258 title "The simulated ab initio molecular orbital (SAMO) method. VII. Extended basis sets for molecules and polymers" @default.
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- W2023215258 doi "https://doi.org/10.1063/1.446191" @default.
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