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Performance of semiempirical QM methods

This is contrary to experimental and high-level ab initio results showing [Pg.628]

A centrally important issue is the choice of the QM system, i.e. which atoms to include in the electronic structure calculation, and which to represent through [Pg.629]


See other pages where Performance of semiempirical QM methods is mentioned: [Pg.628]   


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Method performance

Semiempirical

Semiempirical methods

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