Singularities of Møller-Plesset series: example "a16"
Molecule BH. Basis cc-pVQZ. 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 | 1.2927 | 0.202 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?564319) |
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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 | 1.2872 | 0.2 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?767508) |
2 | 287370.4764 | 94.7 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 | 1.5145 | 0.376 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?208165) |
2 | -8.5766 | 0.877 |
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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 | 1.4728 | 0.338 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?946112) |
2 | -4.1308 | 0.426 |
3 | -6.9349 | 0.314 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 | 1.4469 | 0.294 |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?457986) |
2 | -6.0145 | 1.91 |
3 | -10.0817 | 0.705 i |
4 | 168.9953 | 2.18 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 | 1.5145 | 0.502 |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?935818) |
2 | 3.1178 | 0.617 i |
3 | 4.4759 | 11. |
4 | -5.4372 | 0.36 |
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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 | 1.3384 + 0.2217 i | 0.00495 - 0.144 i |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?931917) |
2 | 1.3384 - 0.2217 i | 0.00495 + 0.144 i |
3 | 1.3613 | 0.1 |
4 | -4.9916 | 0.328 |
5 | -20.3182 | 0.323 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 | 1.5711 + 0.3143 i | 0.278 - 0.223 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?797839) |
2 | 1.5711 - 0.3143 i | 0.278 + 0.223 i |
3 | 2.1419 | 0.501 |
4 | -4.2286 | 0.157 |
5 | -17.6661 | 0.22 i |
6 | 45.1719 | 0.471 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 | 1.5988 + 0.3244 i | 0.321 - 0.174 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?93769) |
2 | 1.5988 - 0.3244 i | 0.321 + 0.174 i |
3 | 2.3332 | 0.828 |
4 | -4.266 | 0.152 |
5 | 11.4301 | 0.49 i |
6 | -224.8279 | 0.111 i |
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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 | 1.6049 + 0.3342 i | 0.319 - 0.128 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?828716) |
2 | 1.6049 - 0.3342 i | 0.319 + 0.128 i |
3 | 2.402 | 1.11 |
4 | -4.159 | 0.127 |
5 | 13.8183 | 0.448 i |
6 | -0.5204 + 17.4617 i | 0.0733 + 0.274 i |
7 | -0.5204 - 17.4617 i | 0.0733 - 0.274 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 | 1.6043 + 0.3399 i | 0.314 - 0.0993 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?404046) |
2 | 1.6043 - 0.3399 i | 0.314 + 0.0993 i |
3 | 2.3637 | 1.07 |
4 | -3.1665 | 0.03 |
5 | -3.544 | 0.0319 i |
6 | -6.5087 + 2.4242 i | 0.062 - 0.198 i |
7 | -6.5087 - 2.4242 i | 0.062 + 0.198 i |
8 | 63.3988 | 0.602 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 | 1.6 + 0.3118 i | 0.315 - 0.249 i |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?763895) |
2 | 1.6 - 0.3118 i | 0.315 + 0.249 i |
3 | -1.9444 + 0.0014 i | 0.00402 + 0.00403 i |
4 | -1.9444 - 0.0014 i | 0.00402 - 0.00403 i |
5 | 2.3916 | 0.817 |
6 | -4.0796 | 0.0955 |
7 | 6.0118 | 0.794 i |
8 | 14.2009 | 7.06 |
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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 | -0.2487 + 0.e-5 i | 2.81e-6 + 2.81e-6 i |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?939148) |
2 | -0.2487 - 0.e-5 i | 2.81e-6 - 2.81e-6 i |
3 | 1.5974 + 0.3079 i | 0.287 - 0.272 i |
4 | 1.5974 - 0.3079 i | 0.287 + 0.272 i |
5 | 2.4255 | 0.888 |
6 | -4.0841 | 0.105 |
7 | 6.6919 | 0.556 i |
8 | 10.9588 + 16.2174 i | 0.154 + 0.424 i |
9 | 10.9588 - 16.2174 i | 0.154 - 0.424 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 | 1.2265 + 0.0048 i | 0.0213 - 0.0215 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?904104) |
2 | 1.2265 - 0.0048 i | 0.0213 + 0.0215 i |
3 | 1.6418 + 0.3752 i | 0.32 + 0.12 i |
4 | 1.6418 - 0.3752 i | 0.32 - 0.12 i |
5 | 2.3689 | 1.49 |
6 | -3.1548 | 0.043 |
7 | -3.3424 | 0.0446 i |
8 | -5.5501 | 123. |
9 | -9.8609 | 0.22 i |
10 | 82.8276 | 0.694 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 | 1.2934 + 0.0093 i | 0.03 - 0.0305 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?991198) |
2 | 1.2934 - 0.0093 i | 0.03 + 0.0305 i |
3 | 1.6559 + 0.3853 i | 0.293 + 0.18 i |
4 | 1.6559 - 0.3853 i | 0.293 - 0.18 i |
5 | 2.3776 | 1.81 |
6 | -3.5435 | 0.0491 |
7 | -4.7537 | 0.0539 i |
8 | -4.982 + 3.2699 i | 0.0712 - 0.112 i |
9 | -4.982 - 3.2699 i | 0.0712 + 0.112 i |
10 | -22.3706 | 4.41 |
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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 | 1.3937 + 0.0365 i | 0.0338 - 0.0298 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?985167) |
2 | 1.3937 - 0.0365 i | 0.0338 + 0.0298 i |
3 | 1.7322 + 0.4588 i | 0.0791 - 0.279 i |
4 | 1.7322 - 0.4588 i | 0.0791 + 0.279 i |
5 | 2.079 | 1.29 |
6 | -3.0593 + 0.0721 i | 0.017 + 0.0172 i |
7 | -3.0593 - 0.0721 i | 0.017 - 0.0172 i |
8 | -4.3937 | 0.0964 |
9 | 4.814 | 36.5 i |
10 | 7.3289 | 0.63 |
11 | -11.1419 | 0.48 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 | 1.4408 + 0.065 i | 0.0492 - 0.0375 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?634818) |
2 | 1.4408 - 0.065 i | 0.0492 + 0.0375 i |
3 | 1.6892 + 0.5332 i | 0.0325 - 0.148 i |
4 | 1.6892 - 0.5332 i | 0.0325 + 0.148 i |
5 | 2.0631 + 0.2204 i | 0.735 + 0.0419 i |
6 | 2.0631 - 0.2204 i | 0.735 - 0.0419 i |
7 | 3.0388 | 134. |
8 | -3.2432 | 0.208 |
9 | -3.3141 | 0.205 i |
10 | -5.164 | 0.922 |
11 | -9.9841 | 0.29 i |
12 | 156.5158 | 1.06 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 | 1.5753 + 0.1598 i | 0.923 - 3.46 i |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?604718) |
2 | 1.5753 - 0.1598 i | 0.923 + 3.46 i |
3 | 1.5774 + 0.4361 i | 0.159 - 0.0536 i |
4 | 1.5774 - 0.4361 i | 0.159 + 0.0536 i |
5 | 1.6759 + 0.172 i | 0.0187 - 0.195 i |
6 | 1.6759 - 0.172 i | 0.0187 + 0.195 i |
7 | 1.9546 | 0.172 |
8 | -3.1416 | 0.0334 |
9 | -3.3477 | 0.0359 i |
10 | -5.219 | 5.52 |
11 | 17.7145 | 0.469 i |
12 | -17.843 | 0.176 i |
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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 | 1.4616 | 0.0494 |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?424712) |
2 | 1.4751 + 0.3218 i | 0.0262 + 0.00637 i |
3 | 1.4751 - 0.3218 i | 0.0262 - 0.00637 i |
4 | 1.4641 + 0.4295 i | 0.0134 - 0.0205 i |
5 | 1.4641 - 0.4295 i | 0.0134 + 0.0205 i |
6 | 1.9438 + 0.5333 i | 0.0706 + 0.118 i |
7 | 1.9438 - 0.5333 i | 0.0706 - 0.118 i |
8 | -3.1049 | 0.0132 |
9 | -3.5762 | 0.016 i |
10 | -4.1153 + 7.9739 i | 0.000498 - 0.0628 i |
11 | -4.1153 - 7.9739 i | 0.000498 + 0.0628 i |
12 | -10.8104 + 2.4534 i | 0.0385 + 0.0328 i |
13 | -10.8104 - 2.4534 i | 0.0385 - 0.0328 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 | 1.4253 + 0.2636 i | 0.0302 - 0.0184 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?102286) |
2 | 1.4253 - 0.2636 i | 0.0302 + 0.0184 i |
3 | 1.485 + 0.3406 i | 0.0159 + 0.0437 i |
4 | 1.485 - 0.3406 i | 0.0159 - 0.0437 i |
5 | 1.5298 | 0.0716 |
6 | 1.8707 + 0.4191 i | 0.214 + 0.147 i |
7 | 1.8707 - 0.4191 i | 0.214 - 0.147 i |
8 | -3.1509 | 0.0308 |
9 | -3.3832 | 0.0335 i |
10 | -5.3578 | 28.1 |
11 | 6.8793 | 1.09 i |
12 | 9.9577 | 6.69 |
13 | -13.295 | 0.199 i |
14 | 153.6699 | 0.97 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.