(N)Integrate help - convergence problem
- To: mathgroup at smc.vnet.net
- Subject: [mg48694] (N)Integrate help - convergence problem
- From: Patrick Jemmer <patrick.jemmer at unn.ac.uk>
- Date: Thu, 10 Jun 2004 02:44:40 -0400 (EDT)
- Sender: owner-wri-mathgroup at wolfram.com
I am trying to do integrals such as the ones below, but am getting error
messgaes.. can anyone help me out please?
"NIntegrate :: ncvb : NIntegrate failed to converge to prescribed accuracy
after 7 recursivebisections in r near r = 4.22449...."
The outputs are as follows
0.531684
-0.993442
-0.461758
-0.0316842
-0.00655776
-0.038242
but are I guess nonsense, as they are non-converged.
I'd be happy to use either Integrate or NIntegrate: whichever works!
Many thanks, Patrick.
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(* KINETIC & POTENTIAL OPERATORS *)
T[x_]:=(1/r^2)*D[ r^2*D[x, r], r ];
V := -1/r;
(* WAVEFUNCTION *)
Fit5g =
Sqrt[
0.0711280497855832 / E^(16*r^2) +
0.0950242005793304 / E^(4*r^2) +
0.09001525518121072 / E^r^2 +
0.011332742959622262 / E^(r^2/4) -
0.0003397835348217242 / E^(r^2/16)
];
(* CALCULATE ENERGIES *)
TT5 = -(1/2)*Fit5g*T[Fit5g]//Simplify;
VV5 = Fit5g*V*Fit5g //Simplify;
KK5 = TT5 + VV5//Simplify;
TTT5 = 4*Pi*r^2*TT5//Simplify;
VVV5 = 4*Pi*r^2*VV5 //Simplify;
KKK5 = TTT5+ VVV5//Simplify;
TE5 = NIntegrate[ TTT5, {r, 0, Infinity} ]
VE5 = NIntegrate[ VVV5, {r, 0, Infinity} ]
EE5 = TE5 + VE5 //Simplify
--------------------------------------------------------------------
Eur Chem Dr Patrick Jemmer
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----------------------------------------
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