### Abstract

The band structures of a formamide stack (in the DNA B stacking arrangement), as well of cytosine (C) and uracil (U) stacks were calculated at the ab initio Hartree-Fock (HF) level using first a double basis set. The resulting valence and conduction bands were corrected for correlation on the basis of the inverse Dyson equation in the diagonal approximation with a MP2 self-energy taking into account the relaxation effects. It has been found that if one supplements the double ζ basis with one belonging to a 'phantom' molecule (a molecule without nuclear charges and electrons at the midway of the stacking distance, 3.36 A/2 = 1.68 A and at half the rotation angle, 18°) one obtains substantially larger correlation effects and the fundamental gap gets close to the values which can be estimated on the basis of the optical spectra. Most probably this finding will turn out to be important for other stacked systems. (C) 2000 Elsevier Science B.V.

Original language | English |
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Pages (from-to) | 445-448 |

Number of pages | 4 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 501-502 |

DOIs | |

Publication status | Published - Apr 28 2000 |

### Fingerprint

### Keywords

- Hartree-Fock
- Phantom molecule
- Sandwich-type dimers

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics

### Cite this

**Note on the generation of a new basis set for band structure calculations of infinite stacks.** / Bogár, F.; Ladik, J.

Research output: Contribution to journal › Article

*Journal of Molecular Structure: THEOCHEM*, vol. 501-502, pp. 445-448. https://doi.org/10.1016/S0166-1280(99)00458-3

}

TY - JOUR

T1 - Note on the generation of a new basis set for band structure calculations of infinite stacks

AU - Bogár, F.

AU - Ladik, J.

PY - 2000/4/28

Y1 - 2000/4/28

N2 - The band structures of a formamide stack (in the DNA B stacking arrangement), as well of cytosine (C) and uracil (U) stacks were calculated at the ab initio Hartree-Fock (HF) level using first a double basis set. The resulting valence and conduction bands were corrected for correlation on the basis of the inverse Dyson equation in the diagonal approximation with a MP2 self-energy taking into account the relaxation effects. It has been found that if one supplements the double ζ basis with one belonging to a 'phantom' molecule (a molecule without nuclear charges and electrons at the midway of the stacking distance, 3.36 A/2 = 1.68 A and at half the rotation angle, 18°) one obtains substantially larger correlation effects and the fundamental gap gets close to the values which can be estimated on the basis of the optical spectra. Most probably this finding will turn out to be important for other stacked systems. (C) 2000 Elsevier Science B.V.

AB - The band structures of a formamide stack (in the DNA B stacking arrangement), as well of cytosine (C) and uracil (U) stacks were calculated at the ab initio Hartree-Fock (HF) level using first a double basis set. The resulting valence and conduction bands were corrected for correlation on the basis of the inverse Dyson equation in the diagonal approximation with a MP2 self-energy taking into account the relaxation effects. It has been found that if one supplements the double ζ basis with one belonging to a 'phantom' molecule (a molecule without nuclear charges and electrons at the midway of the stacking distance, 3.36 A/2 = 1.68 A and at half the rotation angle, 18°) one obtains substantially larger correlation effects and the fundamental gap gets close to the values which can be estimated on the basis of the optical spectra. Most probably this finding will turn out to be important for other stacked systems. (C) 2000 Elsevier Science B.V.

KW - Hartree-Fock

KW - Phantom molecule

KW - Sandwich-type dimers

UR - http://www.scopus.com/inward/record.url?scp=0034725073&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034725073&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(99)00458-3

DO - 10.1016/S0166-1280(99)00458-3

M3 - Article

AN - SCOPUS:0034725073

VL - 501-502

SP - 445

EP - 448

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -