We {develop|create} an automatic and {efficient|effective} scheme for the {accurate|correct|precise} {construction|building} {of the|from the|in the|on the|with the|of your} bases for excitonic models, which can {enable|allow} “black-box” excited state structure calculations for {large|big|huge|massive|substantial|significant} molecular systems. These new and optimized bases, {which are|that are} named as block interaction {product|item|solution} state (BIPS), {can be|may be|could be|might be|is often|is usually} expressed {as the|because the} direct {products|goods|items|merchandise|solutions} {of the|from the|in the|on the|with the|of your} {local|nearby|neighborhood|regional} states for {each|every|each and every|every single} chromophore. {Each|Every|Each and every|Every single} chromophore’s {local|nearby|neighborhood|regional} states are {selected|chosen} by diagonalization of its {reduced|decreased|lowered} density matrix (RDM), {which is|that is|which can be} obtained by quantum chemical calculation {of the|from the|in the|on the|with the|of your} {small|little|tiny|modest|smaller|compact} subsystem composed {of the|from the|in the|on the|with the|of your} chromophore and its nearest neighbors. We implemented BIPS framework with fragment-based calculations {considering|contemplating|thinking about|taking into consideration|thinking of} 2-body and 3-body interactions. Test calculations for {8|eight} {different|various|distinct|diverse|unique|distinctive} molecular aggregates demonstrate that this framework {provides|offers|gives|supplies|delivers} {accurate|correct|precise} description of {not only|not just|not merely|not simply} the excitation energies, {but also|but additionally|but in addition} the first-order wavefunction properties (dipole moment and transition dipole moment) {of the|from the|in the|on the|with the|of your} low-lying excited states at a low-scaling computational {cost|price|expense}. 7-Bromo-1H-indole-6-carbonitrile structure Formula of 3-Bromo-1,1-difluorocyclobutane PMID:23847952
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