Singularities of Møller-Plesset series: example "a30"
Molecule BH. Basis aug-cc-pVTZ. Structure "mpn_Rfci"
Content
- Definition of quadratic approximants
- Approximant [1, 0, 0]
- Approximant [1, 1, 0]
- Approximant [1, 1, 1]
- Approximant [2, 1, 1]
- Approximant [2, 2, 1]
- Approximant [2, 2, 2]
- Approximant [3, 2, 2]
- Approximant [3, 3, 2]
- Approximant [3, 3, 3]
- Approximant [4, 3, 3]
- Approximant [4, 4, 3]
- Approximant [4, 4, 4]
- Approximant [5, 4, 4]
- Approximant [5, 5, 4]
- Approximant [5, 5, 5]
- Approximant [6, 5, 5]
- Approximant [6, 6, 5]
- Approximant [6, 6, 6]
- Approximant [7, 6, 6]
- Approximant [7, 7, 6]
| Examples | a1 | a2 | a8 | a16 | a22 | a30 | a38 | a44 | a45 | a51 | a62 | a69 | a75 | a83 | a84 | a85 | a86 | a87 | a88 | a90 | a91 |
| Molecule | Ar | BH | BH | BH | BH | BH | BH | BO+ | C2 | CN+ | N2 | HF | HF | HCl | HCl | F- | Cl- | Cl- | Ne | OH- | SH- |
| Basis | aug-cc-pVDZ | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ |
Quadratic approximants
[n1, n2, n3] approximant is defined
as a solution of the quadratic equation
A(z)f2 + B(z)f + C(z) = 0
with polynomial coefficients A(z),
B(z) and
C(z) of degree
n3, n2 and n1 respectively.
Square-root singularities are determined as zeroes of the discriminant
D(z) = B2(z) - 4A(z)C(z).
The weight c of the singularity zc is defined so that
f ~ c(1 - z/zc)1/2 at z -> zc.
The weight is calculated by formula
c = 1/2[-z(D/A2)']1/2
where r. h. s. of the above equation is evaluated at z = zc.
Table 1. Singularities with their weights for the quadratic approximant [1, 0, 0] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.1388 | 0.169 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?714406) |
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Table 2. Singularities with their weights for the quadratic approximant [1, 1, 0] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.3914 | 0.257 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?854754) |
2 | 125.4315 | 2.44 i |
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Table 3. Singularities with their weights for the quadratic approximant [1, 1, 1] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5112 | 0.365 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?533516) |
2 | -20.3923 | 0.841 |
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Table 4. Singularities with their weights for the quadratic approximant [2, 1, 1] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 0.9687 | 0.0485 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?466437) |
2 | 1.1285 | 0.0564 i |
3 | 2.1886 | 7.6 |
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Table 5. Singularities with their weights for the quadratic approximant [2, 2, 1] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.4418 | 0.279 |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?886194) |
2 | -6.6717 + 0.7311 i | 1.18 + 0.432 i |
3 | -6.6717 - 0.7311 i | 1.18 - 0.432 i |
4 | 46.0893 | 1.91 i |
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Table 6. Singularities with their weights for the quadratic approximant [2, 2, 2] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5599 | 0.758 |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?118723) |
2 | 2.6831 | 0.595 i |
3 | 4.3729 | 9.01 |
4 | -6.8695 | 0.242 |
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Table 7. Singularities with their weights for the quadratic approximant [3, 2, 2] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5572 + 0.3191 i | 0.247 - 0.238 i |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?430876) |
2 | 1.5572 - 0.3191 i | 0.247 + 0.238 i |
3 | 2.0903 | 0.419 |
4 | -5.0965 | 0.151 |
5 | -12.4177 | 0.172 i |
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Table 8. Singularities with their weights for the quadratic approximant [3, 3, 2] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5925 + 0.3212 i | 0.311 - 0.224 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?451527) |
2 | 1.5925 - 0.3212 i | 0.311 + 0.224 i |
3 | 2.2479 | 0.607 |
4 | -4.8397 | 0.127 |
5 | -11.1844 | 0.147 i |
6 | 1515.8553 | 2.58 i |
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Table 9. Singularities with their weights for the quadratic approximant [3, 3, 3] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5566 + 0.2954 i | 0.208 - 0.339 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?263891) |
2 | 1.5566 - 0.2954 i | 0.208 + 0.339 i |
3 | 2.0368 | 0.366 |
4 | -4.8779 + 0.3642 i | 0.182 + 0.317 i |
5 | -4.8779 - 0.3642 i | 0.182 - 0.317 i |
6 | -9.942 | 0.242 |
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Table 10. Singularities with their weights for the quadratic approximant [4, 3, 3] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | -1.441 | 0.0175 |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?605617) |
2 | -1.4434 | 0.0176 i |
3 | 1.5793 + 0.3222 i | 0.29 - 0.22 i |
4 | 1.5793 - 0.3222 i | 0.29 + 0.22 i |
5 | 2.1795 | 0.524 |
6 | -5.2201 | 0.179 |
7 | -11.9573 | 0.179 i |
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Table 11. Singularities with their weights for the quadratic approximant [4, 4, 3] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5934 + 0.3625 i | 0.276 - 0.0573 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?192058) |
2 | 1.5934 - 0.3625 i | 0.276 + 0.0573 i |
3 | 2.3112 | 0.972 |
4 | -2.8768 | 0.0164 |
5 | -3.3527 | 0.0167 i |
6 | -5.2728 + 5.294 i | 0.0866 - 0.0528 i |
7 | -5.2728 - 5.294 i | 0.0866 + 0.0528 i |
8 | 49.8787 | 4.23 i |
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Table 12. Singularities with their weights for the quadratic approximant [4, 4, 4] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | -1.173 + 0.5955 i | 0.0000344 - 0.000436 i |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?883768) |
2 | -1.173 - 0.5955 i | 0.0000344 + 0.000436 i |
3 | -1.1816 + 0.5944 i | 0.000435 + 0.0000382 i |
4 | -1.1816 - 0.5944 i | 0.000435 - 0.0000382 i |
5 | 1.5975 + 0.3997 i | 0.213 + 0.0621 i |
6 | 1.5975 - 0.3997 i | 0.213 - 0.0621 i |
7 | 2.1802 | 0.861 |
8 | -3.8669 | 0.0165 |
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Table 13. Singularities with their weights for the quadratic approximant [5, 4, 4] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.5855 + 0.2983 i | 0.166 - 0.362 i |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?261083) |
2 | 1.5855 - 0.2983 i | 0.166 + 0.362 i |
3 | -2.811 + 0.1542 i | 0.00693 + 0.00749 i |
4 | -2.811 - 0.1542 i | 0.00693 - 0.00749 i |
5 | 2.8974 + 0.4075 i | 0.668 + 1.42 i |
6 | 2.8974 - 0.4075 i | 0.668 - 1.42 i |
7 | -4.5793 | 0.025 |
8 | 6.688 + 4.3766 i | 0.681 - 0.0983 i |
9 | 6.688 - 4.3766 i | 0.681 + 0.0983 i |
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Table 14. Singularities with their weights for the quadratic approximant [5, 5, 4] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.1154 + 0.0011 i | 0.0222 - 0.0225 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?592580) |
2 | 1.1154 - 0.0011 i | 0.0222 + 0.0225 i |
3 | 1.6072 + 0.38 i | 0.272 + 0.0118 i |
4 | 1.6072 - 0.38 i | 0.272 - 0.0118 i |
5 | 2.354 | 1.31 |
6 | -2.994 | 0.0184 |
7 | -3.6344 | 0.0187 i |
8 | -4.7614 + 5.7464 i | 0.0781 - 0.0566 i |
9 | -4.7614 - 5.7464 i | 0.0781 + 0.0566 i |
10 | 35.0255 | 8.99 i |
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Table 15. Singularities with their weights for the quadratic approximant [5, 5, 5] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.4998 + 0.0802 i | 0.0963 - 0.0681 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?934607) |
2 | 1.4998 - 0.0802 i | 0.0963 + 0.0681 i |
3 | 1.7641 + 0.4726 i | 0.144 - 0.305 i |
4 | 1.7641 - 0.4726 i | 0.144 + 0.305 i |
5 | 2.1589 | 2.72 |
6 | -3.2032 | 0.0188 |
7 | -3.6926 + 1.6387 i | 0.00601 - 0.0172 i |
8 | -3.6926 - 1.6387 i | 0.00601 + 0.0172 i |
9 | -3.2824 + 2.6542 i | 0.028 + 0.00901 i |
10 | -3.2824 - 2.6542 i | 0.028 - 0.00901 i |
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Table 16. Singularities with their weights for the quadratic approximant [6, 5, 5] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | -1.221 | 0.0000785 |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?794569) |
2 | -1.2218 | 0.0000785 i |
3 | 1.4767 + 0.1329 i | 0.0468 - 0.0143 i |
4 | 1.4767 - 0.1329 i | 0.0468 + 0.0143 i |
5 | 1.7459 | 0.394 |
6 | 1.8179 + 0.6416 i | 0.12 + 0.0249 i |
7 | 1.8179 - 0.6416 i | 0.12 - 0.0249 i |
8 | -2.733 | 0.00335 |
9 | -5.3269 | 0.0108 i |
10 | -1.7864 + 5.5903 i | 0.0271 + 0.0247 i |
11 | -1.7864 - 5.5903 i | 0.0271 - 0.0247 i |
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Table 17. Singularities with their weights for the quadratic approximant [6, 6, 5] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 1.4297 + 0.022 i | 0.101 - 0.137 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?182989) |
2 | 1.4297 - 0.022 i | 0.101 + 0.137 i |
3 | 1.6579 + 0.4269 i | 0.176 + 0.157 i |
4 | 1.6579 - 0.4269 i | 0.176 - 0.157 i |
5 | 2.4747 | 8.67 |
6 | -2.9675 | 0.00524 |
7 | -2.7124 + 1.6161 i | 0.000715 + 0.0049 i |
8 | -2.7124 - 1.6161 i | 0.000715 - 0.0049 i |
9 | -2.7035 + 2.1193 i | 0.00663 - 0.00088 i |
10 | -2.7035 - 2.1193 i | 0.00663 + 0.00088 i |
11 | 18.0867 | 4.45 i |
12 | -57.7998 | 1.46 i |
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Table 18. Singularities with their weights for the quadratic approximant [6, 6, 6] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | 0.2544 + 0.e-5 i | 6.27e-8 - 6.27e-8 i |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?365485) |
2 | 0.2544 - 0.e-5 i | 6.27e-8 + 6.27e-8 i |
3 | 1.4488 | 0.139 |
4 | 1.5142 | 0.765 i |
5 | 1.6549 + 0.4684 i | 0.0684 + 0.111 i |
6 | 1.6549 - 0.4684 i | 0.0684 - 0.111 i |
7 | 2.5653 | 5.24e4 |
8 | -2.8514 + 0.814 i | 0.004 + 0.00279 i |
9 | -2.8514 - 0.814 i | 0.004 - 0.00279 i |
10 | -3.2502 + 1.5582 i | 0.00425 - 0.0069 i |
11 | -3.2502 - 1.5582 i | 0.00425 + 0.0069 i |
12 | -6.5728 | 0.235 |
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Table 19. Singularities with their weights for the quadratic approximant [7, 6, 6] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | -0.4278 + 0.e-5 i | 3.68e-7 + 3.68e-7 i |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?794303) |
2 | -0.4278 - 0.e-5 i | 3.68e-7 - 3.68e-7 i |
3 | 1.3852 | 0.0349 |
4 | 1.4994 | 0.0931 i |
5 | 1.5775 + 0.4526 i | 0.0601 + 0.0246 i |
6 | 1.5775 - 0.4526 i | 0.0601 - 0.0246 i |
7 | -3.0933 | 0.0158 |
8 | -2.2854 + 2.8671 i | 0.00722 - 0.00361 i |
9 | -2.2854 - 2.8671 i | 0.00722 + 0.00361 i |
10 | 3.9442 + 1.1436 i | 0.183 - 0.199 i |
11 | 3.9442 - 1.1436 i | 0.183 + 0.199 i |
12 | -3.7911 + 2.7039 i | 0.000483 + 0.00862 i |
13 | -3.7911 - 2.7039 i | 0.000483 - 0.00862 i |
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Table 20. Singularities with their weights for the quadratic approximant [7, 7, 6] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
1 | -0.2539 + 0.4889 i | 2.44e-7 + 4.e-8 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?540435) |
2 | -0.2539 - 0.4889 i | 2.44e-7 - 4.e-8 i |
3 | -0.2539 + 0.4889 i | 4.e-8 - 2.44e-7 i |
4 | -0.2539 - 0.4889 i | 4.e-8 + 2.44e-7 i |
5 | 1.0336 + 0.0022 i | 0.000139 - 0.000137 i |
6 | 1.0336 - 0.0022 i | 0.000139 + 0.000137 i |
7 | 1.4468 | 0.0193 |
8 | 1.8305 + 0.697 i | 0.0404 + 0.0382 i |
9 | 1.8305 - 0.697 i | 0.0404 - 0.0382 i |
10 | -2.3396 + 0.6743 i | 0.000511 + 0.000222 i |
11 | -2.3396 - 0.6743 i | 0.000511 - 0.000222 i |
12 | -3.6688 | 0.00131 |
13 | -6.5053 | 0.0178 i |
14 | 14.9597 | 4.58 i |
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| Examples | a1 | a2 | a8 | a16 | a22 | a30 | a38 | a44 | a45 | a51 | a62 | a69 | a75 | a83 | a84 | a85 | a86 | a87 | a88 | a90 | a91 |
| Molecule | Ar | BH | BH | BH | BH | BH | BH | BO+ | C2 | CN+ | N2 | HF | HF | HCl | HCl | F- | Cl- | Cl- | Ne | OH- | SH- |
| Basis | aug-cc-pVDZ | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ | aug-cc-pVDZ |
Designed by A. Sergeev.