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PALMER6E.SIF
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***************************
* SET UP THE INITIAL DATA *
***************************
NAME PALMER6E
* 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)
* X (radians)
RE X12 0.000000
RE X13 1.570796
RE X14 1.396263
RE X15 1.221730
RE X16 1.047198
RE X17 0.872665
RE X18 0.785398
RE X19 0.732789
RE X20 0.698132
RE X21 0.610865
RE X22 0.523599
RE X23 0.349066
RE X24 0.174533
* Y( KJmol-1)
RE Y12 10.678659
RE Y13 75.414511
RE Y14 41.513459
RE Y15 20.104735
RE Y16 7.432436
RE Y17 1.298082
RE Y18 0.171300
RE Y19 0.000000
RE Y20 0.068203
RE Y21 0.774499
RE Y22 2.070002
RE Y23 5.574556
RE Y24 9.026378
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 PALMER6E O(I) Y(I)
ND
BOUNDS
FR PALMER6E A0
FR PALMER6E A2
FR PALMER6E A4
FR PALMER6E A6
FR PALMER6E A8
FR PALMER6E A10
FR PALMER6E L
START POINT
XV PALMER6E '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 PALMER6E 0.0
* Solution
*LO SOLTN 1.48003482D-04
ENDATA
***********************
* SET UP THE FUNCTION *
* AND RANGE ROUTINES *
***********************
ELEMENTS PALMER6E
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 PALMER6E
INDIVIDUALS
T L2
F GVAR * GVAR
G GVAR + GVAR
H 2.0
ENDATA