TY - JOUR
T1 - The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
AU - Prat-Resina, Xavier
AU - Garcia-Viloca, Mireia
AU - Monard, Gerald
AU - González-Lafont, Angels
AU - Lluch, José M.
AU - Bofill, Josep Maria
AU - Anglada, Josep Maria
PY - 2002/12/1
Y1 - 2002/12/1
N2 - We propose a methodology to locate stationary points on a quantum mechanical/molecular mechanical potential-energy surface. This algorithm is based on a suitable approximation of an initial full Hessian matrix, either a modified Broyden-Fletcher-Goldfarg-Shanno or a Powell update formula for the location of, respectively, a minimum or a transition state, and the so-called rational function optimization. The latter avoids the Hessian matrix inversion required by a quasi-Newton-Raphson method. Some examples are presented and analyzed.
AB - We propose a methodology to locate stationary points on a quantum mechanical/molecular mechanical potential-energy surface. This algorithm is based on a suitable approximation of an initial full Hessian matrix, either a modified Broyden-Fletcher-Goldfarg-Shanno or a Powell update formula for the location of, respectively, a minimum or a transition state, and the so-called rational function optimization. The latter avoids the Hessian matrix inversion required by a quasi-Newton-Raphson method. Some examples are presented and analyzed.
KW - Fletcher-Goldfarg-Shanno
KW - Modified Broyden
KW - Quantum mechanical/molecular mechanical stationary points location
KW - Rational function optimization methods
KW - Update Hessian matrix formula
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U2 - 10.1007/s00214-001-0308-8
DO - 10.1007/s00214-001-0308-8
M3 - Article
AN - SCOPUS:0036106832
SN - 1432-881X
VL - 107
SP - 147
EP - 153
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 3
ER -