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xtb is a semiempirical extended tight-binding program package with application in computational chemistry and matrials science. Port is configured to use OpenBLAS to facilitate performance. WWW: https://github.com/grimme-lab/xtb
6 lines
227 B
Text
6 lines
227 B
Text
Semiempirical Extended Tight-Binding Program Package
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xtb implements a variety of semiempirical, tight-binding, and force field
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methods for computational chemistry and materials science.
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WWW: https://github.com/grimme-lab/xtb
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