- AM1*
AM1* is a
semiempirical molecular orbital technique incomputational chemistry . The method was developed by Timothy Clark and his co-workers (in [http://www.chemie.uni-erlangen.de/ccc/index.php Computer-Chemie-Centrum] , [http://www.uni-erlangen.de Universität Erlangen-Nürnberg] ) and published first in 2003 [Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J MolModel 9:408–414] [Winget P, Clark T (2005) J Mol Model 11:439−456] [Kayi H, Clark T (2007) J Mol Model 13:965-979] .Indeed, AM1* is an extension of
AM1 [Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J AmChem Soc 107:3902–3909] molecular orbital theory and usesAM1 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 inAM1 . 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, V, Cr, Ni, Cu, Zn, Br, Zr, Mo and I.
AM1* is implemented in VAMP 10.0 [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] .
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References
1. Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J MolModel 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 AmChem 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.
References
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