Singularities of Møller-Plesset series: example "a75"
Molecule HF. Basis aug-cc-pVDZ. Structure "mpn_Rfci"
Content
- Definition of quadratic approximants
- Approximant [0, 0, 0]
- 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]
| 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 [0, 0, 0] The most stable singularity is highlighted. |
| No. | zc | c | Location in the complex plane |
![Singularities of quadratic [0, 0, 0] approximant](singsq1.gif?481061) |
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Table 2. 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 |
![Singularities of quadratic [1, 0, 0] approximant](singsq2.gif?234556) |
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Table 3. 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 | 0.069 | 0.00184 |
![Singularities of quadratic [1, 1, 0] approximant](singsq3.gif?170719) |
2 | 0.0729 | 0.00189 i |
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Table 4. 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 | -1.4286 | 0.323 |
![Singularities of quadratic [1, 1, 1] approximant](singsq4.gif?873512) |
2 | 11.3835 | 2.34 |
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Table 5. 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 | -0.3793 + 0.4656 i | 0.00702 + 0.000941 i |
![Singularities of quadratic [2, 1, 1] approximant](singsq5.gif?525362) |
2 | -0.3793 - 0.4656 i | 0.00702 - 0.000941 i |
3 | 0.6751 | 0.00835 |
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Table 6. 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 | -0.9789 | 0.0818 |
![Singularities of quadratic [2, 2, 1] approximant](singsq6.gif?963573) |
2 | 1.9076 + 1.8554 i | 0.237 + 0.074 i |
3 | 1.9076 - 1.8554 i | 0.237 - 0.074 i |
4 | -6.6761 | 0.33 i |
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Table 7. 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 | -0.1101 | 0.0000544 |
![Singularities of quadratic [2, 2, 2] approximant](singsq7.gif?909617) |
2 | -0.1101 | 0.0000544 i |
3 | -0.8482 | 0.0258 |
4 | 1.8738 | 0.127 |
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Table 8. 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 | -0.9386 | 0.0621 |
![Singularities of quadratic [3, 2, 2] approximant](singsq8.gif?264886) |
2 | 2.1946 + 1.8639 i | 0.121 + 0.0912 i |
3 | 2.1946 - 1.8639 i | 0.121 - 0.0912 i |
4 | 1.9943 + 3.922 i | 0.188 - 0.0311 i |
5 | 1.9943 - 3.922 i | 0.188 + 0.0311 i |
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Table 9. 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 | 0.2561 + 0.e-4 i | 0.000171 - 0.000171 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq9.gif?705754) |
2 | 0.2561 - 0.e-4 i | 0.000171 + 0.000171 i |
3 | -0.925 | 0.0512 |
4 | 3.2146 + 1.064 i | 0.917 - 1.1 i |
5 | 3.2146 - 1.064 i | 0.917 + 1.1 i |
6 | -13.7888 | 0.728 i |
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Table 10. 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 | -0.9744 + 0.0021 i | 12.5 - 6.53 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq10.gif?978219) |
2 | -0.9744 - 0.0021 i | 12.5 + 6.53 i |
3 | -1.4677 + 0.1736 i | 0.651 + 0.502 i |
4 | -1.4677 - 0.1736 i | 0.651 - 0.502 i |
5 | 2.6101 | 0.985 |
6 | -5.3355 | 3.77 |
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Table 11. 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 | -0.8621 | 0.0286 |
![Singularities of quadratic [4, 3, 3] approximant](singsq11.gif?589953) |
2 | -1.1321 | 0.0557 i |
3 | -1.4244 | 0.296 |
4 | 1.0705 + 2.235 i | 0.0602 + 0.0152 i |
5 | 1.0705 - 2.235 i | 0.0602 - 0.0152 i |
6 | 2.3259 + 2.0662 i | 0.0101 + 0.106 i |
7 | 2.3259 - 2.0662 i | 0.0101 - 0.106 i |
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Table 12. 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 | -0.8615 | 0.0281 |
![Singularities of quadratic [4, 4, 3] approximant](singsq12.gif?632603) |
2 | -1.1363 | 0.0559 i |
3 | -1.435 | 0.273 |
4 | 1.0954 + 2.156 i | 0.0566 + 0.00922 i |
5 | 1.0954 - 2.156 i | 0.0566 - 0.00922 i |
6 | 2.1629 + 1.9536 i | 0.0177 + 0.0898 i |
7 | 2.1629 - 1.9536 i | 0.0177 - 0.0898 i |
8 | -201657.1219 | 986. i |
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Table 13. 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 | -0.8529 | 0.0268 |
![Singularities of quadratic [4, 4, 4] approximant](singsq13.gif?488990) |
2 | -1.0622 | 0.0423 i |
3 | -1.3543 | 0.235 |
4 | -1.0717 + 1.4443 i | 0.00633 + 0.0425 i |
5 | -1.0717 - 1.4443 i | 0.00633 - 0.0425 i |
6 | -1.1155 + 1.8574 i | 0.0587 - 0.0102 i |
7 | -1.1155 - 1.8574 i | 0.0587 + 0.0102 i |
8 | 2.7369 | 2.33 |
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Table 14. 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 | -0.8317 | 0.0251 |
![Singularities of quadratic [5, 4, 4] approximant](singsq14.gif?961268) |
2 | -0.9099 | 0.0316 i |
3 | -1.049 | 6.01 |
4 | -1.3528 | 0.107 i |
5 | -1.8225 | 0.23 |
6 | 3.0456 | 2.01e3 |
7 | -3.3374 | 0.108 i |
8 | 0.1266 + 3.5687 i | 0.0163 + 0.172 i |
9 | 0.1266 - 3.5687 i | 0.0163 - 0.172 i |
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Table 15. 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 | -0.8258 + 0.0269 i | 0.00734 + 0.0119 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq15.gif?417660) |
2 | -0.8258 - 0.0269 i | 0.00734 - 0.0119 i |
3 | -0.8926 | 0.0148 |
4 | -2.1463 | 146. i |
5 | 2.9681 | 21.3 |
6 | 0.3481 + 3.7761 i | 0.122 + 0.201 i |
7 | 0.3481 - 3.7761 i | 0.122 - 0.201 i |
8 | -3.4422 + 1.7955 i | 0.164 + 0.0778 i |
9 | -3.4422 - 1.7955 i | 0.164 - 0.0778 i |
10 | 57.6228 | 2.83 i |
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Table 16. 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 | -0.8026 + 0.0268 i | 0.00261 + 0.00452 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq16.gif?864977) |
2 | -0.8026 - 0.0268 i | 0.00261 - 0.00452 i |
3 | -0.8436 | 0.00519 |
4 | 2.5259 + 0.0339 i | 0.0792 - 0.0712 i |
5 | 2.5259 - 0.0339 i | 0.0792 + 0.0712 i |
6 | -3.0894 | 0.265 i |
7 | -1.2685 + 3.4551 i | 0.37 + 0.102 i |
8 | -1.2685 - 3.4551 i | 0.37 - 0.102 i |
9 | 3.863 | 0.919 |
10 | -12.3298 | 0.579 |
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Table 17. 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 | -0.797 + 0.024 i | 0.00227 + 0.00386 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq17.gif?388923) |
2 | -0.797 - 0.024 i | 0.00227 - 0.00386 i |
3 | -0.8361 | 0.00453 |
4 | -0.9998 + 2.0323 i | 0.00148 + 0.0474 i |
5 | -0.9998 - 2.0323 i | 0.00148 - 0.0474 i |
6 | -1.1524 + 2.4196 i | 0.0463 - 0.00731 i |
7 | -1.1524 - 2.4196 i | 0.0463 + 0.00731 i |
8 | 3.0034 | 43.2 |
9 | 0.6193 + 3.3242 i | 0.0863 + 0.0821 i |
10 | 0.6193 - 3.3242 i | 0.0863 - 0.0821 i |
11 | -3.4451 | 0.148 i |
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Table 18. 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 | -0.7847 + 0.0206 i | 0.00133 + 0.00228 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq18.gif?554518) |
2 | -0.7847 - 0.0206 i | 0.00133 - 0.00228 i |
3 | -0.8155 | 0.00264 |
4 | 1.9064 | 0.0184 |
5 | 1.9449 | 0.0192 i |
6 | -2.0725 + 0.8387 i | 0.192 - 0.0469 i |
7 | -2.0725 - 0.8387 i | 0.192 + 0.0469 i |
8 | -2.6511 | 0.186 i |
9 | -1.3744 + 3.4073 i | 0.166 + 0.107 i |
10 | -1.3744 - 3.4073 i | 0.166 - 0.107 i |
11 | 4.3878 | 0.532 |
12 | 8.7687 | 1.65 i |
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Table 19. 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 | -0.7837 + 0.0203 i | 0.00127 + 0.00218 i |
![Singularities of quadratic [6, 6, 6] approximant](singsq19.gif?258747) |
2 | -0.7837 - 0.0203 i | 0.00127 - 0.00218 i |
3 | -0.8139 | 0.00252 |
4 | 1.6653 | 0.00797 |
5 | 1.6787 | 0.00808 i |
6 | -2.0684 + 0.8295 i | 0.19 - 0.058 i |
7 | -2.0684 - 0.8295 i | 0.19 + 0.058 i |
8 | -2.5948 | 0.193 i |
9 | -1.2579 + 3.4582 i | 0.179 + 0.0758 i |
10 | -1.2579 - 3.4582 i | 0.179 - 0.0758 i |
11 | 3.9189 | 0.722 |
12 | 10.4397 | 2.67 i |
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Table 20. 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 | -0.7801 + 0.0182 i | 0.00118 + 0.00194 i |
![Singularities of quadratic [7, 6, 6] approximant](singsq20.gif?595229) |
2 | -0.7801 - 0.0182 i | 0.00118 - 0.00194 i |
3 | -0.8102 | 0.00235 |
4 | -1.4891 | 0.881 i |
5 | -1.6157 | 0.738 |
6 | -2.438 | 0.371 i |
7 | 2.8344 | 1.93 |
8 | -0.9584 + 2.7968 i | 0.0747 + 0.0458 i |
9 | -0.9584 - 2.7968 i | 0.0747 - 0.0458 i |
10 | 1.6517 + 2.7365 i | 0.046 - 0.0834 i |
11 | 1.6517 - 2.7365 i | 0.046 + 0.0834 i |
12 | 1.7276 + 4.1286 i | 0.05 + 0.0938 i |
13 | 1.7276 - 4.1286 i | 0.05 - 0.0938 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.