AM1* parameters for vanadium and chromium

H. Kayi; Tim Clark

doi:10.1007/s00894-009-0489-y

AM1* parameters for vanadium and chromium

H. Kayi, Tim Clark

Research output: Contribution to journal › Article › peer-review

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.

Original language	English
Pages (from-to)	1253-1269
Number of pages	17
Journal	Journal of Molecular Modeling
Volume	15
Issue number	10
DOIs	https://doi.org/10.1007/s00894-009-0489-y
Publication status	Published - 2009

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title = "AM1* parameters for vanadium and chromium",

abstract = "Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.",

author = "H. Kayi and Tim Clark",

year = "2009",

doi = "10.1007/s00894-009-0489-y",

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AU - Clark, Tim

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AB - Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.

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DO - 10.1007/s00894-009-0489-y

M3 - Article

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VL - 15

SP - 1253

EP - 1269

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

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ER -

AM1* parameters for vanadium and chromium

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