Singularities of Møller-Plesset series: example "a2"
Molecule BH. Basis cc-pVDZ. 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 | 0.8512 | 0.103 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?930781) |
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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 | 1.5954 | 0.452 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?855081) |
2 | 11.7124 | 1.23 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 | 1.4546 | 0.277 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?868282) |
2 | 6.8478 | 56.2 i |
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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 | 1.4179 | 0.239 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?329720) |
2 | 5.4517 | 39.3 i |
3 | 188.4068 | 0.414 |
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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 | -0.688 + 0.0022 i | 0.00464 + 0.00462 i |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?547302) |
2 | -0.688 - 0.0022 i | 0.00464 - 0.00462 i |
3 | 1.4056 | 0.2 |
4 | 8.022 | 3.22 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 | 1.6081 + 0.4805 i | 0.214 - 0.0025 i |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?946198) |
2 | 1.6081 - 0.4805 i | 0.214 + 0.0025 i |
3 | 3.9297 | 2.68 |
4 | -20.0858 | 0.0445 |
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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 | 1.4551 + 0.2861 i | 0.115 + 0.309 i |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?733402) |
2 | 1.4551 - 0.2861 i | 0.115 - 0.309 i |
3 | 1.7774 | 0.219 |
4 | 4.0396 | 2.58 i |
5 | 84.5313 | 0.374 |
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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 | 1.5257 + 0.4801 i | 0.166 - 0.0301 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?943390) |
2 | 1.5257 - 0.4801 i | 0.166 + 0.0301 i |
3 | 2.8473 | 3.37 |
4 | -6.4736 | 0.0438 |
5 | -9.4952 | 0.0509 i |
6 | 21.9312 | 0.237 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 | 1.5258 + 0.4568 i | 0.179 - 0.0681 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?540840) |
2 | 1.5258 - 0.4568 i | 0.179 + 0.0681 i |
3 | 2.7826 | 1.81 |
4 | -5.734 + 0.526 i | 0.0279 + 0.0367 i |
5 | -5.734 - 0.526 i | 0.0279 - 0.0367 i |
6 | -109.5278 | 0.0208 |
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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 | 1.5261 + 0.4416 i | 0.178 - 0.102 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?307620) |
2 | 1.5261 - 0.4416 i | 0.178 + 0.102 i |
3 | 2.8706 | 2.12 |
4 | -5.7987 + 2.978 i | 0.00918 + 0.017 i |
5 | -5.7987 - 2.978 i | 0.00918 - 0.017 i |
6 | -4.9795 + 8.4005 i | 0.0258 - 0.00254 i |
7 | -4.9795 - 8.4005 i | 0.0258 + 0.00254 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 | 0.8872 | 0.00543 |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?527432) |
2 | 0.888 | 0.00545 i |
3 | 1.5191 + 0.4597 i | 0.148 - 0.0678 i |
4 | 1.5191 - 0.4597 i | 0.148 + 0.0678 i |
5 | 2.9837 | 6.18 |
6 | -5.6562 | 0.0296 |
7 | -8.0078 | 0.0341 i |
8 | 28.8515 | 0.208 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 | 1.6588 + 0.1495 i | 0.213 - 0.189 i |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?382440) |
2 | 1.6588 - 0.1495 i | 0.213 + 0.189 i |
3 | 1.6752 + 0.4066 i | 5.96 + 0.157 i |
4 | 1.6752 - 0.4066 i | 5.96 - 0.157 i |
5 | 2.2505 | 0.469 |
6 | -5.4088 + 1.1147 i | 0.00764 + 0.00951 i |
7 | -5.4088 - 1.1147 i | 0.00764 - 0.00951 i |
8 | -22.0942 | 0.0145 |
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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 | 1.4557 + 0.3185 i | 0.056 + 0.0409 i |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?263131) |
2 | 1.4557 - 0.3185 i | 0.056 - 0.0409 i |
3 | 1.8667 | 20.3 |
4 | -2.0364 | 0.000299 |
5 | -2.068 | 0.000296 i |
6 | 1.9309 + 0.9203 i | 0.0445 + 0.0709 i |
7 | 1.9309 - 0.9203 i | 0.0445 - 0.0709 i |
8 | -3.9059 | 0.00199 |
9 | -10.1909 | 0.00645 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 | -0.6632 | 0.0000124 |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?697620) |
2 | -0.6632 | 0.0000124 i |
3 | 1.4547 + 0.261 i | 0.0527 - 0.00204 i |
4 | 1.4547 - 0.261 i | 0.0527 + 0.00204 i |
5 | 1.5661 | 0.0853 |
6 | 1.9399 + 0.7275 i | 0.0934 + 0.0925 i |
7 | 1.9399 - 0.7275 i | 0.0934 - 0.0925 i |
8 | -4.6419 | 0.00602 |
9 | -9.8258 | 0.0108 i |
10 | 153.4361 | 0.121 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 | -1.2016 + 0.7873 i | 8.7e-6 - 0.0000606 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?906013) |
2 | -1.2016 - 0.7873 i | 8.7e-6 + 0.0000606 i |
3 | -1.2071 + 0.7883 i | 0.0000605 + 8.98e-6 i |
4 | -1.2071 - 0.7883 i | 0.0000605 - 8.98e-6 i |
5 | 1.6615 + 0.4532 i | 0.128 - 0.403 i |
6 | 1.6615 - 0.4532 i | 0.128 + 0.403 i |
7 | 2.3269 + 0.2427 i | 0.144 - 0.0854 i |
8 | 2.3269 - 0.2427 i | 0.144 + 0.0854 i |
9 | -4.0348 | 0.00149 |
10 | 4.655 | 2.9 |
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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 | -0.9175 + 0.6593 i | 9.69e-7 + 0.0000281 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?440127) |
2 | -0.9175 - 0.6593 i | 9.69e-7 - 0.0000281 i |
3 | -0.9185 + 0.6597 i | 0.0000281 - 9.38e-7 i |
4 | -0.9185 - 0.6597 i | 0.0000281 + 9.38e-7 i |
5 | 1.6543 + 0.429 i | 0.165 - 0.714 i |
6 | 1.6543 - 0.429 i | 0.165 + 0.714 i |
7 | 2.3004 + 0.4493 i | 0.202 - 0.0467 i |
8 | 2.3004 - 0.4493 i | 0.202 + 0.0467 i |
9 | 3.9018 | 1.7 |
10 | -4.0819 | 0.00187 |
11 | -28.9909 | 0.0107 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 | -0.8853 + 0.457 i | 4.95e-6 - 9.02e-6 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?775813) |
2 | -0.8853 - 0.457 i | 4.95e-6 + 9.02e-6 i |
3 | -0.8858 + 0.4565 i | 9.01e-6 + 4.95e-6 i |
4 | -0.8858 - 0.4565 i | 9.01e-6 - 4.95e-6 i |
5 | 1.6751 + 0.4376 i | 0.44 - 0.408 i |
6 | 1.6751 - 0.4376 i | 0.44 + 0.408 i |
7 | 2.6201 + 0.2022 i | 0.181 - 0.0689 i |
8 | 2.6201 - 0.2022 i | 0.181 + 0.0689 i |
9 | -3.7609 | 0.00116 |
10 | 9.1432 | 0.0847 |
11 | 18.8525 | 0.0226 i |
12 | -27.826 | 0.00958 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 | 0.3857 | 2.48e-7 |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?10635) |
2 | 0.3857 | 2.48e-7 i |
3 | -0.8874 + 0.5691 i | 5.01e-7 + 8.77e-6 i |
4 | -0.8874 - 0.5691 i | 5.01e-7 - 8.77e-6 i |
5 | -0.8886 + 0.5689 i | 8.77e-6 - 4.86e-7 i |
6 | -0.8886 - 0.5689 i | 8.77e-6 + 4.86e-7 i |
7 | 1.5704 + 0.4368 i | 0.136 - 0.0324 i |
8 | 1.5704 - 0.4368 i | 0.136 + 0.0324 i |
9 | 1.8612 + 0.3125 i | 0.148 - 1.11 i |
10 | 1.8612 - 0.3125 i | 0.148 + 1.11 i |
11 | 3.3356 | 2.38 |
12 | -3.8191 | 0.00109 |
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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 | 0.6028 | 0.0000198 |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?749424) |
2 | 0.6028 | 0.0000198 i |
3 | -0.8783 + 0.6021 i | 5.72e-7 + 0.0000177 i |
4 | -0.8783 - 0.6021 i | 5.72e-7 - 0.0000177 i |
5 | -0.8791 + 0.6023 i | 0.0000177 - 5.55e-7 i |
6 | -0.8791 - 0.6023 i | 0.0000177 + 5.55e-7 i |
7 | 1.6343 + 0.4285 i | 0.225 + 0.555 i |
8 | 1.6343 - 0.4285 i | 0.225 - 0.555 i |
9 | 2.1921 + 0.4677 i | 0.203 - 0.0835 i |
10 | 2.1921 - 0.4677 i | 0.203 + 0.0835 i |
11 | 3.558 | 1.5 |
12 | -4.0246 | 0.00169 |
13 | -31.172 | 0.011 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 | 0.2425 + 0.e-4 i | 9.4e-10 - 9.4e-10 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?954020) |
2 | 0.2425 - 0.e-4 i | 9.4e-10 + 9.4e-10 i |
3 | 0.4473 + 0.e-5 i | 6.42e-8 - 6.42e-8 i |
4 | 0.4473 - 0.e-5 i | 6.42e-8 + 6.42e-8 i |
5 | -0.9023 + 0.5607 i | 8.51e-7 + 3.35e-6 i |
6 | -0.9023 - 0.5607 i | 8.51e-7 - 3.35e-6 i |
7 | -0.9045 + 0.5596 i | 3.35e-6 - 8.36e-7 i |
8 | -0.9045 - 0.5596 i | 3.35e-6 + 8.36e-7 i |
9 | 1.6716 + 0.2972 i | 0.437 + 0.205 i |
10 | 1.6716 - 0.2972 i | 0.437 - 0.205 i |
11 | 2.8576 | 5.16 |
12 | -3.5732 | 0.000582 |
13 | 20.867 | 0.0651 i |
14 | -217.8922 | 0.0662 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.