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 "sh--mpn_Rfci"

System sh--mpn_Rfci

Content


Coefficients of Moller-Plesset perturbation series
nEnPartial sum
1-398.133596-398.13360
2-0.1596338-398.29323
3-0.0166273-398.30986
4-0.005562-398.31542
5-0.0007178-398.31614
6-0.0006695-398.31681
70.0000582-398.31675
8-0.0001597-398.31691
90.0000718-398.31684
10-0.0000652-398.31690
110.0000438-398.31686
12-0.0000349-398.31689
130.0000265-398.31687
14-0.0000211-398.31689
150.0000169-398.31687
16-0.0000138-398.31688
170.0000114-398.31687
18-9.6e-6-398.31688
198.1e-6-398.31687
20-7.e-6-398.31688
216.1e-6-398.31687
22-5.4e-6-398.31688
234.8e-6-398.31688
24-4.3e-6-398.31688
253.9e-6-398.31688
26-3.6e-6-398.31688
273.3e-6-398.31688
28-3.1e-6-398.31688
292.9e-6-398.31688
Exact energy-398.31688
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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 =  1.1470, b = -5.5080 and c =  5.7431
are chosen so that scaled coefficients remain of order of one in magnitude for all n.
Coefficient E1 = -398.13 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.