Singularities of Møller-Plesset series: example "a45"
Molecule C2. 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 | -2.2575 | 1.41 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?229789) |
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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 | -0.3276 | 0.0614 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?532365) |
2 | -0.855 | 0.0993 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 | -0.7732 | 0.482 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?320006) |
2 | 1.6974 | 3.14 |
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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 | -0.9385 | 1.72 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?692242) |
2 | 1.4547 | 0.844 |
3 | -2.7429 | 0.833 i |
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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 | 1.2488 | 0.457 |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?74043) |
2 | -1.2595 + 0.2706 i | 1.65 - 1.03 i |
3 | -1.2595 - 0.2706 i | 1.65 + 1.03 i |
4 | 131.6219 | 4.86 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 | -1.1965 + 0.3195 i | 1.62 - 0.359 i |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?100148) |
2 | -1.1965 - 0.3195 i | 1.62 + 0.359 i |
3 | 1.2757 | 0.499 |
4 | -19.4413 | 3.56e3 |
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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 | -0.6639 | 0.082 |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?130363) |
2 | -0.7987 + 0.0618 i | 0.042 - 0.0952 i |
3 | -0.7987 - 0.0618 i | 0.042 + 0.0952 i |
4 | 1.2029 | 0.341 |
5 | -1.3708 | 699. 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 | -0.8297 + 0.4026 i | 0.183 + 0.0479 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?377181) |
2 | -0.8297 - 0.4026 i | 0.183 - 0.0479 i |
3 | 1.1669 | 0.277 |
4 | -1.2035 + 0.4556 i | 0.0417 - 0.376 i |
5 | -1.2035 - 0.4556 i | 0.0417 + 0.376 i |
6 | 115.5956 | 11.7 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 | -0.5061 + 0.1173 i | 0.00556 + 0.00312 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?707015) |
2 | -0.5061 - 0.1173 i | 0.00556 - 0.00312 i |
3 | -0.5063 + 0.1547 i | 0.00305 - 0.00667 i |
4 | -0.5063 - 0.1547 i | 0.00305 + 0.00667 i |
5 | 1.1235 | 0.182 |
6 | -3.9631 | 0.511 |
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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 | -0.9014 + 0.1456 i | 0.356 + 0.0481 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?559952) |
2 | -0.9014 - 0.1456 i | 0.356 - 0.0481 i |
3 | 1.2576 | 0.643 |
4 | -0.1345 + 1.3902 i | 0.0492 + 0.122 i |
5 | -0.1345 - 1.3902 i | 0.0492 - 0.122 i |
6 | -0.4801 + 1.5301 i | 0.139 - 0.0342 i |
7 | -0.4801 - 1.5301 i | 0.139 + 0.0342 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 | -0.9626 + 0.3154 i | 0.526 + 0.791 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?488849) |
2 | -0.9626 - 0.3154 i | 0.526 - 0.791 i |
3 | 1.1948 + 0.3122 i | 0.16 - 0.235 i |
4 | 1.1948 - 0.3122 i | 0.16 + 0.235 i |
5 | 1.7604 | 0.316 |
6 | -1.8951 | 1.43 |
7 | -3.0676 | 9.28 i |
8 | 14.2401 | 10.9 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 | -0.9127 + 0.2611 i | 0.29 - 0.233 i |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?778783) |
2 | -0.9127 - 0.2611 i | 0.29 + 0.233 i |
3 | 1.2313 + 0.3763 i | 0.223 - 0.0876 i |
4 | 1.2313 - 0.3763 i | 0.223 + 0.0876 i |
5 | -1.1708 + 0.6464 i | 0.255 - 0.0129 i |
6 | -1.1708 - 0.6464 i | 0.255 + 0.0129 i |
7 | -1.4972 | 1.21 |
8 | 2.7567 | 2.68 |
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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 | -0.8854 + 0.2175 i | 0.203 + 0.00228 i |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?958061) |
2 | -0.8854 - 0.2175 i | 0.203 - 0.00228 i |
3 | -1.0938 | 1.38 |
4 | -1.0844 + 0.5813 i | 0.213 + 0.106 i |
5 | -1.0844 - 0.5813 i | 0.213 - 0.106 i |
6 | 1.2304 + 0.3813 i | 0.219 - 0.0733 i |
7 | 1.2304 - 0.3813 i | 0.219 + 0.0733 i |
8 | 2.7544 | 2.99 |
9 | -34.7857 | 0.542 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 | -0.9549 + 0.3315 i | 0.597 + 0.532 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?900087) |
2 | -0.9549 - 0.3315 i | 0.597 - 0.532 i |
3 | 1.2329 + 0.3181 i | 0.198 - 0.292 i |
4 | 1.2329 - 0.3181 i | 0.198 + 0.292 i |
5 | -1.5857 | 1.4 |
6 | 2.1365 | 0.447 |
7 | -2.4589 | 2.93 i |
8 | 5.16 | 22.4 i |
9 | -5.4255 + 3.783 i | 1.3 + 0.897 i |
10 | -5.4255 - 3.783 i | 1.3 - 0.897 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 | -0.955 + 0.3342 i | 0.612 + 0.48 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?276218) |
2 | -0.955 - 0.3342 i | 0.612 - 0.48 i |
3 | 1.2313 + 0.323 i | 0.201 - 0.269 i |
4 | 1.2313 - 0.323 i | 0.201 + 0.269 i |
5 | -1.5067 | 1.25 |
6 | 2.1916 | 0.506 |
7 | -3.0299 | 0.747 i |
8 | -2.8051 + 3.5101 i | 0.411 + 0.406 i |
9 | -2.8051 - 3.5101 i | 0.411 - 0.406 i |
10 | 9.4584 | 3.76 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 | -0.9539 + 0.3289 i | 0.545 + 0.568 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?614344) |
2 | -0.9539 - 0.3289 i | 0.545 - 0.568 i |
3 | 1.2216 + 0.3448 i | 0.206 - 0.17 i |
4 | 1.2216 - 0.3448 i | 0.206 + 0.17 i |
5 | -1.6333 | 1.44 |
6 | 2.2225 | 0.776 |
7 | 0.8593 + 2.5653 i | 0.165 - 0.276 i |
8 | 0.8593 - 2.5653 i | 0.165 + 0.276 i |
9 | 0.3064 + 2.9198 i | 0.243 + 0.204 i |
10 | 0.3064 - 2.9198 i | 0.243 - 0.204 i |
11 | -3.0106 | 1.45 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 | -0.954 + 0.3294 i | 0.554 + 0.56 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?438193) |
2 | -0.954 - 0.3294 i | 0.554 - 0.56 i |
3 | 1.2172 + 0.3488 i | 0.195 - 0.154 i |
4 | 1.2172 - 0.3488 i | 0.195 + 0.154 i |
5 | -1.6222 | 1.42 |
6 | 2.3307 | 1.17 |
7 | 1.3788 + 2.1767 i | 0.012 - 0.326 i |
8 | 1.3788 - 2.1767 i | 0.012 + 0.326 i |
9 | -2.8981 | 1.58 i |
10 | 1.581 + 3.4057 i | 0.361 + 0.107 i |
11 | 1.581 - 3.4057 i | 0.361 - 0.107 i |
12 | 62.3914 | 1.91 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 | -0.9591 + 0.3285 i | 0.695 + 0.626 i |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?780393) |
2 | -0.9591 - 0.3285 i | 0.695 - 0.626 i |
3 | 1.2166 + 0.3354 i | 0.127 - 0.214 i |
4 | 1.2166 - 0.3354 i | 0.127 + 0.214 i |
5 | 1.1167 + 1.0374 i | 0.0617 - 0.0472 i |
6 | 1.1167 - 1.0374 i | 0.0617 + 0.0472 i |
7 | 1.1665 + 0.9898 i | 0.0485 + 0.059 i |
8 | 1.1665 - 0.9898 i | 0.0485 - 0.059 i |
9 | -1.5281 + 0.3455 i | 0.86 - 0.493 i |
10 | -1.5281 - 0.3455 i | 0.86 + 0.493 i |
11 | -2.1428 | 0.666 |
12 | 3.7492 | 152. |
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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 | -0.9562 + 0.3284 i | 0.604 + 0.604 i |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?74269) |
2 | -0.9562 - 0.3284 i | 0.604 - 0.604 i |
3 | 1.2684 | 0.276 |
4 | 1.2969 + 0.2219 i | 0.0502 - 0.441 i |
5 | 1.2969 - 0.2219 i | 0.0502 + 0.441 i |
6 | 1.2753 + 0.3482 i | 0.878 + 1.01 i |
7 | 1.2753 - 0.3482 i | 0.878 - 1.01 i |
8 | -1.8068 + 0.2518 i | 1.56 - 1.26 i |
9 | -1.8068 - 0.2518 i | 1.56 + 1.26 i |
10 | 2.3937 | 0.715 i |
11 | -5.0215 | 0.837 |
12 | 2.9629 + 4.1011 i | 0.411 + 1.15 i |
13 | 2.9629 - 4.1011 i | 0.411 - 1.15 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 | -0.956 + 0.3284 i | 0.598 + 0.602 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?743412) |
2 | -0.956 - 0.3284 i | 0.598 - 0.602 i |
3 | 1.2051 + 0.327 i | 0.0953 - 0.274 i |
4 | 1.2051 - 0.327 i | 0.0953 + 0.274 i |
5 | 1.4982 + 0.3994 i | 0.246 + 0.0779 i |
6 | 1.4982 - 0.3994 i | 0.246 - 0.0779 i |
7 | 1.7851 | 0.5 |
8 | -1.7995 + 0.2582 i | 1.54 - 1.17 i |
9 | -1.7995 - 0.2582 i | 1.54 + 1.17 i |
10 | 2.3162 | 0.338 i |
11 | -4.6111 | 0.667 |
12 | 1.6999 + 5.3312 i | 0.213 - 0.798 i |
13 | 1.6999 - 5.3312 i | 0.213 + 0.798 i |
14 | -40.2633 | 1.47 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.