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 "cn+-mpn_Rfci"

System cn+-mpn_Rfci

Content


Coefficients of Moller-Plesset perturbation series
nEnPartial sum
1-91.6174919-91.61749
2-0.355498-91.97299
30.0591297-91.91386
4-0.1060189-92.01988
50.0829171-91.93696
6-0.1107457-92.04771
70.1284612-91.91925
8-0.1743963-92.09364
90.2278496-91.86579
10-0.3070666-92.17286
110.4068066-91.76605
12-0.5365604-92.30261
130.6977931-91.60482
Exact energy-91.99797
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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 =  1.6366, b = -2.0652 and c =  0.2577
are chosen so that scaled coefficients remain of order of one in magnitude for all n.
Coefficient E1 = -91.62 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.