ar-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibo+-mpn_Rfcic2-mpn_Rfcicn+-mpn_Rfcin2-mpn_Rfcihf-mpn_Rfcihf-mpn_Rfcihcl-mpn_Rfcihcl-mpn_Rfcif--mpn_Rfcicl--mpn_Rfcicl--mpn_Rfcine-mpn_Rfcioh--mpn_Rfcish--mpn_Rfci

Moller-Plesset perturbation theory: example "bo+-mpn_Rfci"

System bo+-mpn_Rfci

Content


Coefficients of Moller-Plesset perturbation series
nEnPartial sum
1-99.0300541-99.03005
2-0.2718386-99.30189
30.0238298-99.27806
4-0.0456209-99.32368
50.0375027-99.28618
6-0.0568586-99.34304
70.0810692-99.26197
8-0.1294275-99.39140
90.2108091-99.18059
10-0.3580882-99.53868
110.6222644-98.91641
12-1.1056455-100.02206
131.9951711-98.02689
14-3.6460798-101.67297
156.7257677-94.94720
16-12.4967427-107.44394
1723.3458433-84.09810
18-43.7929059
1982.4007028
20-155.4004832
21293.5687651
22-555.2744059
231051.2288847
Exact energy-99.31334
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Coefficients of Moller-Plesset perturbation theory, semilogarithmic plot.
Red/blue dots correspond to positive/negative coefficients
Plot of MP coefficients
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Scaled coefficients of Moller-Plesset perturbation theory.
Parameters a =  2.2738, b = -3.0584 and c =  0.1216
are chosen so that scaled coefficients remain of order of one in magnitude for all n.
Coefficient E1 = -99.03 is not shown because it is too small and out of scale
Plot of MP coefficients
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Convergence of summation approximants for the Moller - Plesset series
measured in growth of number of accurate decimal digits of summation results
with increase of n, number of used coefficients.
The summation methods are partial sums (red connected disks),
Pade approximants (blue circles),
quadratic approximants (green boxes),
cubic, quartic, fifth and sixth degree approximants
(triangles, diamonds, pentagonal and hexagonal stars respectively).
Plot of number of accurate digits
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Location of singularities in the complex plane of the parameter z.
Left panel refers to quadratic approximants,
right panel to differential approximants.
To view an individual approximant, click on the right bar.
Location of singularities in the  complex plane
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ar-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibh-mpn_Rfcibo+-mpn_Rfcic2-mpn_Rfcicn+-mpn_Rfcin2-mpn_Rfcihf-mpn_Rfcihf-mpn_Rfcihcl-mpn_Rfcihcl-mpn_Rfcif--mpn_Rfcicl--mpn_Rfcicl--mpn_Rfcine-mpn_Rfcioh--mpn_Rfcish--mpn_Rfci
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Designed by A. Sergeev.