AM1* explained

AM1* is a semiempirical molecular orbital technique in computational chemistry. The method was developed by Timothy Clark and 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-hydrogen 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, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au.

AM1* is implemented in VAMP 10.0 ^[5] and Materials Studio (Accelrys Software Inc.).

Notes and References

2003. J Mol Model . 9. 408–414. 10.1007/s00894-003-0156-7. 12955599. Winget. P. Horn. AH. Selçuki. C. Martin. B. Clark. T. AM1* parameters for phosphorus, sulfur and chlorine. 6. 21887433 .
2005. J Mol Model. 11. 439–456. 10.1007/s00894-005-0236-y. AM1* parameters for aluminum, silicon, titanium and zirconium. Winget. Paul. Clark. Timothy. 6. 16133088. 43692104.
2007. J Mol Model. 13. 965–979. 10.1007/s00894-007-0214-7. 17569997. Kayi. H. Clark. T. AM1* parameters for copper and zinc. 9. 32057646.
1985. J Am Chem Soc . 107. 3902–3909. 10.1021/ja00299a024. Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model. Dewar. Michael J. S.. Zoebisch. Eve G.. Healy. Eamonn F.. Stewart. James J. P.. 13.
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