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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1016/0022-0981(83)90145-4

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1432-2234

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Mixing parameters for geometry optimization using

Authors: Hiroyuki Teramae Takayoshi Ishimoto Umpei Nagashima
Publish Date: 2011/09/10
Volume: 130, Issue: 4-6, Pages: 671-678
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Abstract

We study the mixing parameters for the search of an optimal geometry using the Hamiltonian algorithm HA combined with ab initio molecular orbital calculations We choose the C–C–C–C dihedral angle of the butane molecule as an example HF/321G level calculations are employed as the molecular orbital calculations The distributions of the eigenvalues of mixing coefficients are fitted with the linear quadratic and quartic functions Analyses of HA calculations both up to 2000 and 60000 iterative calculations show a possibility that the mixing process reduces the number of iterations The low energy HF/321G B3LYP/631G and PCM B3LYP/augccpVDZ optimized structures of the Nacetyl lhistidine N′methyl amide and four water molecule supermolecule were also determined using the HA optimization method and compared to the recently determined thought to be global minimum energy structure

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