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PALMER6A.SIF
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***************************
* SET UP THE INITIAL DATA *
***************************
NAME PALMER6A
* Problem :
* *********
* A nonlinear least squares problem with bounds
* arising from chemical kinetics.
* model: H-N=C=Se TZVP + MP2
* fitting Y to A0 + A2 X**2 + A4 X**4 + A6 X**6
* + B / ( C + X**2 ), B, C nonnegative.
* Source:
* M. Palmer, Edinburgh, private communication.
* SIF input: Nick Gould, 1992.
* classification SBR2-RN-6-0
* Number of data points
IE M 24
* Other data
IE 1 1
IE 12 12
* X (radians)
RE X12 0.000000
RE X13 1.570796
RE X14 1.396263
RE X15 1.221730
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
B
C
GROUPS
DO I 12 M
A* XSQR X(I) X(I)
A* XQUART XSQR XSQR
A* XSEXT XQUART XSQR
XN O(I) A0 1.0
ZN O(I) A2 XSQR
ZN O(I) A4 XQUART
ZN O(I) A6 XSEXT
ND
CONSTANTS
DO I 12 M
Z PALMER6A O(I) Y(I)
ND
BOUNDS
FR PALMER6A A0
FR PALMER6A A2
FR PALMER6A A4
FR PALMER6A A6
LO PALMER6A B 0.00001
LO PALMER6A C 0.00001
START POINT
XV PALMER6A 'DEFAULT' 1.0
ELEMENT TYPE
EV QUOT B C
EP QUOT XSQR
ELEMENT USES
DO I 12 M
A* XSQR X(I) X(I)
XT E(I) QUOT
ZV E(I) B B
ZV E(I) C C
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 PALMER6A 0.0
* Solution
*LO SOLTN 4.0606141D-02
ENDATA
***********************
* SET UP THE FUNCTION *
* AND RANGE ROUTINES *
***********************
ELEMENTS PALMER6A
TEMPORARIES
R DENOM
INDIVIDUALS
T QUOT
A DENOM 1.0 / ( C + XSQR )
F B * DENOM
G B DENOM
G C - B * DENOM * DENOM
H B C - DENOM * DENOM
H C C 2.0 * B * DENOM ** 3
ENDATA
*********************
* SET UP THE GROUPS *
* ROUTINE *
*********************
GROUPS PALMER6A
INDIVIDUALS
T L2
F GVAR * GVAR
G GVAR + GVAR
H 2.0
ENDATA