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PALMER5D.SIF
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***************************
* SET UP THE INITIAL DATA *
***************************
NAME PALMER5D
* Problem :
* *********
* A linear least squares problem
* arising from chemical kinetics.
* model: H-N=C=Se TZVP + MP2
* fitting Y to A0 + A2 X**2 + A4 X**4 + A6 X**6
* Source:
* M. Palmer, Edinburgh, private communication.
* SIF input: Nick Gould, 1992.
* classification SBR2-RN-4-0
* Number of data points
IE M 23
* Other data
IE 1 1
IE 12 12
* X (radians)
RE X12 0.000000
RE X13 1.570796
RE X14 1.396263
RE X15 1.308997
RE X16 1.221730
RE X17 1.125835
RE X18 1.047198
RE X19 0.872665
RE X20 0.698132
RE X21 0.523599
RE X22 0.349066
RE X23 0.174533
* Y( KJmol-1)
RE Y12 83.57418
RE Y13 81.007654
RE Y14 18.983286
RE Y15 8.051067
RE Y16 2.044762
RE Y17 0.000000
RE Y18 1.170451
RE Y19 10.479881
RE Y20 25.785001
RE Y21 44.126844
RE Y22 62.822177
RE Y23 77.719674
VARIABLES
A0
A2
A4
A6
GROUPS
DO I 12 M
A* XSQR X(I) X(I)
A* XQUART XSQR XSQR
A* X**6 XSQR XQUART
XN O(I) A0 1.0
ZN O(I) A2 XSQR
ZN O(I) A4 XQUART
ZN O(I) A6 X**6
ND
CONSTANTS
DO I 12 M
Z PALMER5D O(I) Y(I)
ND
BOUNDS
FR PALMER5D A0
FR PALMER5D A2
FR PALMER5D A4
FR PALMER5D A6
START POINT
XV PALMER5D 'DEFAULT' 1.0
GROUP TYPE
GV L2 GVAR
GROUP USES
DO I 12 M
XT O(I) L2
ND
OBJECT BOUND
* Least square problems are bounded below by zero
LO PALMER5D 0.0
* Solution
*LO SOLTN 5.0310687D-02
ENDATA
*********************
* SET UP THE GROUPS *
* ROUTINE *
*********************
GROUPS PALMER5D
INDIVIDUALS
T L2
F GVAR * GVAR
G GVAR + GVAR
H 2.0
ENDATA