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 "hcl-mpn_Rfci"

System hcl-mpn_Rfci

Content


Coefficients of Moller-Plesset perturbation series
nEnPartial sum
1-460.0926023-460.09260
2-0.159202-460.25180
3-0.0162503-460.26805
4-0.0037858-460.27184
5-0.0006607-460.27250
6-0.0003438-460.27284
7-0.0000318-460.27288
8-0.0000449-460.27292
95.4e-6-460.27292
10-9.6e-6-460.27293
113.6e-6-460.27292
12-3.e-6-460.27293
131.7e-6-460.27292
14-1.2e-6-460.27292
158.e-7-460.27292
16-6.e-7-460.27292
174.e-7-460.27292
18-3.e-7-460.27292
192.e-7-460.27292
20-1.5e-7-460.27292
211.2e-7-460.27292
22-9.e-8-460.27292
237.e-8-460.27292
24-5.e-8-460.27292
254.e-8-460.27292
Exact energy-460.27292
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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 =  1.1242, b = -7.7476 and c =  143.1544
are chosen so that scaled coefficients remain of order of one in magnitude for all n.
Coefficient E1 = -460.09 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.