AM1*

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AM1* is a semiempirical molecular orbital technique in computational chemistry. The method was developed by Timothy Clark and his co-workers (in Computer-Chemie-Centrum, Universität Erlangen-Nürnberg) and published first in 2003 [1][2][3].

Indeed, AM1* is an extension of AM1 [4] molecular orbital theory and uses AM1 parameters and theory unchanged for the elements H, C, N, O and F. But, other elements have been parameterized using an additional set of d-orbitals in the basis set and with two-center core–core parameters, rather than the Gaussian functions used to modify the core–core potential in AM1. Additionally, for transition metal-hyrogen interactions, a distance dependent term is used to calculate core-core potentials rather than the constant term.

AM1* parameters are now available for H, C, N, O, F, Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo.

AM1* is implemented in VAMP 10.0 [5].

References

1. Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408–414.

2. Winget P, Clark T (2005) J Mol Model 11:439−456.

3. Kayi H, Clark T (2007) J Mol Model 13:965-979.

4. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902–3909.

5. Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, SauerW, Schindler T, Steinke T (2005) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen.

[edit] References

  1. ^ Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408–414
  2. ^ Winget P, Clark T (2005) J Mol Model 11:439−456
  3. ^ Kayi H, Clark T (2007) J Mol Model 13:965-979
  4. ^ Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902–3909
  5. ^ Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2005) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen