Singularities of Møller-Plesset series: example "a83"
Molecule HCl. 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 | 2.3493 | 0.688 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?258729) |
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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 | 2.906 | 1.07 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?277743) |
2 | 230.9003 | 9.56 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 | 2.4929 | 0.614 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?371422) |
2 | 16.2961 | 6.64 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 | 1.1712 | 0.0799 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?114248) |
2 | 1.3348 | 0.0874 i |
3 | 4.7728 | 99.6 |
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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 | -1.5267 + 0.1032 i | 0.0244 + 0.0222 i |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?325733) |
2 | -1.5267 - 0.1032 i | 0.0244 - 0.0222 i |
3 | 1.9255 | 0.167 |
4 | 15.1405 | 27.8 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 | -1.9157 | 0.0284 |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?781078) |
2 | 2.0405 + 1.1131 i | 0.133 + 0.0199 i |
3 | 2.0405 - 1.1131 i | 0.133 - 0.0199 i |
4 | -3.3296 | 0.0378 i |
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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 | -2.1878 | 0.0484 |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?188986) |
2 | 2.7464 + 0.9806 i | 0.423 + 0.19 i |
3 | 2.7464 - 0.9806 i | 0.423 - 0.19 i |
4 | -5.1815 + 1.9432 i | 0.0276 - 0.0672 i |
5 | -5.1815 - 1.9432 i | 0.0276 + 0.0672 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 | 0.7844 | 0.00101 |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?551288) |
2 | 0.7933 | 0.00102 i |
3 | -2.0367 + 0.7328 i | 0.0154 + 0.00647 i |
4 | -2.0367 - 0.7328 i | 0.0154 - 0.00647 i |
5 | 2.103 + 1.8386 i | 0.0362 - 0.0717 i |
6 | 2.103 - 1.8386 i | 0.0362 + 0.0717 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 | -1.7104 | 0.00828 |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?327370) |
2 | -1.2378 + 2.61 i | 0.00702 + 0.013 i |
3 | -1.2378 - 2.61 i | 0.00702 - 0.013 i |
4 | 1.775 + 2.4598 i | 0.00237 - 0.0412 i |
5 | 1.775 - 2.4598 i | 0.00237 + 0.0412 i |
6 | 3.7629 | 0.299 |
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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 | -1.8115 + 0.322 i | 0.00614 + 0.00803 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?452235) |
2 | -1.8115 - 0.322 i | 0.00614 - 0.00803 i |
3 | 2.5281 | 0.873 |
4 | -2.7489 | 0.0136 |
5 | -0.9185 + 3.8385 i | 0.098 - 0.021 i |
6 | -0.9185 - 3.8385 i | 0.098 + 0.021 i |
7 | 4.5356 | 1.44 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 | 1.1683 + 1.0809 i | 0.0025 - 0.00101 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?476674) |
2 | 1.1683 - 1.0809 i | 0.0025 + 0.00101 i |
3 | 1.2397 + 1.0335 i | 0.0013 + 0.00256 i |
4 | 1.2397 - 1.0335 i | 0.0013 - 0.00256 i |
5 | -1.679 | 0.00619 |
6 | -0.6793 + 2.912 i | 0.0154 - 0.000603 i |
7 | -0.6793 - 2.912 i | 0.0154 + 0.000603 i |
8 | -289.8786 | 2.41 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 | -1.5887 | 0.00311 |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?764976) |
2 | 0.0913 + 1.669 i | 0.000481 + 0.000603 i |
3 | 0.0913 - 1.669 i | 0.000481 - 0.000603 i |
4 | -0.0184 + 1.8631 i | 0.000561 - 0.000587 i |
5 | -0.0184 - 1.8631 i | 0.000561 + 0.000587 i |
6 | 0.3441 + 1.9746 i | 0.00136 + 0.0000108 i |
7 | 0.3441 - 1.9746 i | 0.00136 - 0.0000108 i |
8 | -3.224 | 0.0584 i |
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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 | -1.5315 | 0.00209 |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?465176) |
2 | 0.0987 + 1.7337 i | 0.000413 + 0.000744 i |
3 | 0.0987 - 1.7337 i | 0.000413 - 0.000744 i |
4 | -0.2402 + 1.8719 i | 0.00101 - 0.000416 i |
5 | -0.2402 - 1.8719 i | 0.00101 + 0.000416 i |
6 | 0.4543 + 1.8409 i | 0.00136 - 0.000716 i |
7 | 0.4543 - 1.8409 i | 0.00136 + 0.000716 i |
8 | -2.298 | 0.00838 i |
9 | -7.0949 | 0.0211 |
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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 | -1.2074 + 0.0054 i | 0.000249 + 0.000251 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?222843) |
2 | -1.2074 - 0.0054 i | 0.000249 - 0.000251 i |
3 | -1.5984 | 0.00241 |
4 | 2.3929 + 0.571 i | 0.0534 - 0.227 i |
5 | 2.3929 - 0.571 i | 0.0534 + 0.227 i |
6 | 2.9661 + 1.5259 i | 0.0201 - 0.184 i |
7 | 2.9661 - 1.5259 i | 0.0201 + 0.184 i |
8 | 0.2311 + 3.5339 i | 0.0288 - 0.0444 i |
9 | 0.2311 - 3.5339 i | 0.0288 + 0.0444 i |
10 | -11.6853 | 0.355 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 | -1.0329 + 0.0013 i | 0.0000954 + 0.0000955 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?675211) |
2 | -1.0329 - 0.0013 i | 0.0000954 - 0.0000955 i |
3 | -1.5887 | 0.00251 |
4 | 2.0245 + 1.1174 i | 0.0287 + 0.00901 i |
5 | 2.0245 - 1.1174 i | 0.0287 - 0.00901 i |
6 | 1.8545 + 1.3967 i | 0.0106 - 0.0195 i |
7 | 1.8545 - 1.3967 i | 0.0106 + 0.0195 i |
8 | 0.0901 + 3.0406 i | 0.00895 - 0.0192 i |
9 | 0.0901 - 3.0406 i | 0.00895 + 0.0192 i |
10 | -5.314 | 8.76 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 | -1.4764 + 0.0389 i | 0.00079 + 0.00103 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?531468) |
2 | -1.4764 - 0.0389 i | 0.00079 - 0.00103 i |
3 | -1.6257 | 0.00181 |
4 | 2.4762 + 0.5816 i | 0.383 - 0.29 i |
5 | 2.4762 - 0.5816 i | 0.383 + 0.29 i |
6 | 3.7381 | 1.05 |
7 | -0.6092 + 4.3072 i | 0.0846 + 0.048 i |
8 | -0.6092 - 4.3072 i | 0.0846 - 0.048 i |
9 | 2.7836 + 3.5692 i | 0.313 + 0.513 i |
10 | 2.7836 - 3.5692 i | 0.313 - 0.513 i |
11 | -10.8656 | 0.103 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 | -1.5355 + 0.0685 i | 0.00111 + 0.00159 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?728747) |
2 | -1.5355 - 0.0685 i | 0.00111 - 0.00159 i |
3 | -1.6973 | 0.00232 |
4 | 2.4282 + 0.6585 i | 0.216 - 0.159 i |
5 | 2.4282 - 0.6585 i | 0.216 + 0.159 i |
6 | -2.7463 | 0.145 i |
7 | -3.4008 | 0.0556 |
8 | 3.0953 + 1.6365 i | 0.109 - 0.234 i |
9 | 3.0953 - 1.6365 i | 0.109 + 0.234 i |
10 | 0.3563 + 3.8354 i | 0.0524 - 0.0815 i |
11 | 0.3563 - 3.8354 i | 0.0524 + 0.0815 i |
12 | -10.5342 | 0.573 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 | -1.5164 + 0.0475 i | 0.00121 + 0.0017 i |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?133405) |
2 | -1.5164 - 0.0475 i | 0.00121 - 0.0017 i |
3 | -1.674 | 0.00258 |
4 | 2.2363 + 0.7676 i | 0.0965 - 0.0182 i |
5 | 2.2363 - 0.7676 i | 0.0965 + 0.0182 i |
6 | 2.6172 + 1.0304 i | 0.00726 - 0.134 i |
7 | 2.6172 - 1.0304 i | 0.00726 + 0.134 i |
8 | 1.3993 + 3.5479 i | 0.307 - 0.0666 i |
9 | 1.3993 - 3.5479 i | 0.307 + 0.0666 i |
10 | -1.4259 + 4.0714 i | 0.0221 + 0.0514 i |
11 | -1.4259 - 4.0714 i | 0.0221 - 0.0514 i |
12 | 16.0583 | 1.93 |
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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 | -1.5192 + 0.0463 i | 0.00132 + 0.00186 i |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?976055) |
2 | -1.5192 - 0.0463 i | 0.00132 - 0.00186 i |
3 | -1.6817 | 0.00281 |
4 | 2.2251 + 0.778 i | 0.0869 - 0.00387 i |
5 | 2.2251 - 0.778 i | 0.0869 + 0.00387 i |
6 | 2.6538 + 1.0272 i | 0.0299 - 0.132 i |
7 | 2.6538 - 1.0272 i | 0.0299 + 0.132 i |
8 | 1.4954 + 3.5304 i | 0.278 - 0.249 i |
9 | 1.4954 - 3.5304 i | 0.278 + 0.249 i |
10 | -1.301 + 3.9891 i | 0.0242 + 0.041 i |
11 | -1.301 - 3.9891 i | 0.0242 - 0.041 i |
12 | 3.1388 + 10.4519 i | 0.209 + 0.0475 i |
13 | 3.1388 - 10.4519 i | 0.209 - 0.0475 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 | -1.4918 + 0.054 i | 0.000593 + 0.000883 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?970867) |
2 | -1.4918 - 0.054 i | 0.000593 - 0.000883 i |
3 | -1.6066 | 0.00121 |
4 | 1.9657 | 0.013 |
5 | 2.1804 + 0.0947 i | 0.00636 + 0.0175 i |
6 | 2.1804 - 0.0947 i | 0.00636 - 0.0175 i |
7 | 2.4458 + 0.8194 i | 0.0477 - 0.124 i |
8 | 2.4458 - 0.8194 i | 0.0477 + 0.124 i |
9 | 1.065 + 3.7595 i | 0.0959 + 0.0943 i |
10 | 1.065 - 3.7595 i | 0.0959 - 0.0943 i |
11 | -4.0566 | 0.0588 i |
12 | -5.3041 + 4.8052 i | 0.335 + 0.0646 i |
13 | -5.3041 - 4.8052 i | 0.335 - 0.0646 i |
14 | 21.7421 | 1.52 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.