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dehe1011 committed Jan 22, 2025
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"This notebook provides a guide to the use of the Linear Combination of Atomic Orbitals (LCAO) method as implemented in the QuantumDNA package. The LCAO approach, as parameterized by [Mantela et al.](10.3390/ma14174930), provides an efficient representation of the electronic properties of DNA molecules based on their atomic configurations.\n",
"This notebook provides a guide to the use of the Linear Combination of Atomic Orbitals (LCAO) method as implemented in the QuantumDNA package. The LCAO approach, as parameterized by Mantela et al., provides an efficient representation of the electronic properties of DNA molecules based on their atomic configurations.\n",
"\n",
"The primary input to this method is the atomic geometry of the bases that make up the DNA molecule. These geometries can be obtained from various databases and modeling tools. In this notebook, we present three practical examples that demonstrate how to use QuantumDNA with geometries derived from different sources:\n",
"\n",
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],
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