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PALMER7E.SIF
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***************************
* SET UP THE INITIAL DATA *
***************************
NAME PALMER7E
* Problem :
* *********
* A nonlinear 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 + A8 X**8 +
* A10 X**10 + L * EXP( -K X**2 )
* Source:
* M. Palmer, Edinburgh, private communication.
* SIF input: Nick Gould, 1992.
* classification SBR2-RN-8-0
* Number of data points
IE M 24
* Other data
IE 1 1
IE 12 12
* X (radians)
RE X12 0.000000
RE X13 0.139626
RE X14 0.261799
RE X15 0.436332
RE X16 0.565245
RE X17 0.512942
RE X18 0.610865
RE X19 0.785398
RE X20 0.959931
RE X21 1.134464
RE X22 1.308997
RE X23 1.483530
RE X24 1.658063
* Y( KJmol-1)
RE Y12 4.419446
RE Y13 3.564931
RE Y14 2.139067
RE Y15 0.404686
RE Y16 0.000000
RE Y17 0.035152
RE Y18 0.146813
RE Y19 2.718058
RE Y20 9.474417
RE Y21 26.132221
RE Y22 41.451561
RE Y23 72.283164
RE Y24 117.630959
VARIABLES
A0
A2
A4
A6
A8
A10
K
L
GROUPS
DO I 12 M
A* XSQR X(I) X(I)
A* XQUART XSQR XSQR
A* X**6 XSQR XQUART
A* X**8 XSQR X**6
A* X**10 XSQR X**8
A* X**12 XSQR X**10
A* X**14 XSQR X**12
XN O(I) A0 1.0
ZN O(I) A2 XSQR
ZN O(I) A4 XQUART
ZN O(I) A6 X**6
ZN O(I) A8 X**8
ZN O(I) A10 X**10
ND
CONSTANTS
DO I 12 M
Z PALMER7E O(I) Y(I)
ND
BOUNDS
FR PALMER7E A0
FR PALMER7E A2
FR PALMER7E A4
FR PALMER7E A6
FR PALMER7E A8
FR PALMER7E A10
FR PALMER7E L
START POINT
XV PALMER7E 'DEFAULT' 1.0
ELEMENT TYPE
EV PROD K L
EP PROD XSQR
ELEMENT USES
DO I 12 M
A* XSQR X(I) X(I)
XT E(I) PROD
ZV E(I) K K
ZV E(I) L L
ZP E(I) XSQR XSQR
ND
GROUP TYPE
GV L2 GVAR
GROUP USES
DO I 12 M
XT O(I) L2
XE O(I) E(I)
ND
OBJECT BOUND
* Least square problems are bounded below by zero
LO PALMER7E 0.0
* Solution
*LO SOLTN 1.48003482D-04
ENDATA
***********************
* SET UP THE FUNCTION *
* AND RANGE ROUTINES *
***********************
ELEMENTS PALMER7E
TEMPORARIES
R EXPON
M EXP
INDIVIDUALS
T PROD
A EXPON EXP( - K * XSQR )
F L * EXPON
G K - XSQR * L * EXPON
G L EXPON
H K K XSQR * XSQR * L * EXPON
H K L - XSQR * EXPON
ENDATA
*********************
* SET UP THE GROUPS *
* ROUTINE *
*********************
GROUPS PALMER7E
INDIVIDUALS
T L2
F GVAR * GVAR
G GVAR + GVAR
H 2.0
ENDATA