Advantages of the Fourier space RHF band structure approach: Application to polyoxymethylene using a distributed basis set of s-type Gaussian functions
✍ Scribed by I. Flamant; J. G. Fripiat; J. Delhalle
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 323 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
In this contribution, we outline the Fourier space-restricted Hartree᎐Fock Ž . Ž . FS᎐RHF approach to the calculation of the band structure of polyoxymethylene POM Ž . using a distributed basis set of s-type Gaussian functions DSGF to simulate p-type functions. The band structure results are compared to those obtained using minimal Ž . STO-3G basis sets, within the conventional RHF direct space DS approach, and Ž . subminimal floating spherical Gaussian orbital FSGO basis sets. While the FSGO basis sets are unable to describe correctly the oxygen lone pairs and their interactions, the DSGF basis set reproduces qualitatively the features of the band structure observed with the minimal basis set. We show that minor differences between the FS and DS results originate in difficulties of lattice summations within the DS approach, illustrating the advantages of the FS method compared to the conventional DS approach.