Singularities of Møller-Plesset series: example "a51"
Molecule CN+. Basis 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]
| 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?687668) |
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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?37837) |
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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 | -0.3529 | 0.0936 |
![Singularities of quadratic [1, 1, 0] approximant](singsq3.gif?998007) |
2 | -1.3286 | 0.182 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 | -0.644 | 0.426 |
![Singularities of quadratic [1, 1, 1] approximant](singsq4.gif?436892) |
2 | 1.8943 | 6.15 |
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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 | -0.5915 | 0.283 |
![Singularities of quadratic [2, 1, 1] approximant](singsq5.gif?672622) |
2 | 2.1713 + 1.1015 i | 1.07 + 0.746 i |
3 | 2.1713 - 1.1015 i | 1.07 - 0.746 i |
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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 | -0.6155 | 0.363 |
![Singularities of quadratic [2, 2, 1] approximant](singsq6.gif?14257) |
2 | 1.5784 | 3.83 |
3 | 7.0566 | 0.767 i |
4 | -20.9446 | 1.12 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 | -0.6 | 0.288 |
![Singularities of quadratic [2, 2, 2] approximant](singsq7.gif?78891) |
2 | 0.7114 + 0.0215 i | 0.0555 - 0.0539 i |
3 | 0.7114 - 0.0215 i | 0.0555 + 0.0539 i |
4 | 1.3706 | 0.509 |
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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 | -0.605 | 0.319 |
![Singularities of quadratic [3, 2, 2] approximant](singsq8.gif?472634) |
2 | 0.9674 | 7.36 |
3 | 0.9943 | 2.44 i |
4 | 3.3588 + 0.2845 i | 0.563 - 1.14 i |
5 | 3.3588 - 0.2845 i | 0.563 + 1.14 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 | -0.6258 + 0.1442 i | 0.194 + 0.153 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq9.gif?899315) |
2 | -0.6258 - 0.1442 i | 0.194 - 0.153 i |
3 | -0.9332 | 0.494 |
4 | 1.1668 | 0.387 |
5 | -2.186 | 1.81 i |
6 | 343.1103 | 8.78 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 | -0.7245 | 2.75e5 |
![Singularities of quadratic [3, 3, 3] approximant](singsq10.gif?242928) |
2 | -1.0528 | 0.261 i |
3 | -0.7961 + 0.7719 i | 0.287 + 0.0731 i |
4 | -0.7961 - 0.7719 i | 0.287 - 0.0731 i |
5 | 1.1758 | 0.383 |
6 | -2.095 | 0.369 |
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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 | -0.6792 + 0.1303 i | 0.413 + 0.22 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq11.gif?941441) |
2 | -0.6792 - 0.1303 i | 0.413 - 0.22 i |
3 | 1.0092 | 0.171 |
4 | 1.0308 + 0.1638 i | 0.0738 + 0.201 i |
5 | 1.0308 - 0.1638 i | 0.0738 - 0.201 i |
6 | -1.4156 + 0.2959 i | 2.2 + 2.29 i |
7 | -1.4156 - 0.2959 i | 2.2 - 2.29 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 | -0.6765 + 0.1291 i | 0.401 + 0.246 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq12.gif?511331) |
2 | -0.6765 - 0.1291 i | 0.401 - 0.246 i |
3 | 1.0699 + 0.2196 i | 0.0383 + 0.264 i |
4 | 1.0699 - 0.2196 i | 0.0383 - 0.264 i |
5 | 1.1387 | 0.192 |
6 | -1.4391 + 0.1857 i | 2.19 + 5.85 i |
7 | -1.4391 - 0.1857 i | 2.19 - 5.85 i |
8 | 2244.0148 | 32.2 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.