Singularities of Møller-Plesset series: example "a38"
Molecule BH. Basis aug-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 | 1.3265 | 0.209 |
![Singularities of quadratic [1, 0, 0] approximant](singsq1.gif?8610) |
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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 | 1.2654 | 0.19 |
![Singularities of quadratic [1, 1, 0] approximant](singsq2.gif?987809) |
2 | 2330.1933 | 8.15 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 | 1.5034 | 0.366 |
![Singularities of quadratic [1, 1, 1] approximant](singsq3.gif?328991) |
2 | -8.019 | 0.922 |
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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 | 1.4651 | 0.327 |
![Singularities of quadratic [2, 1, 1] approximant](singsq4.gif?46831) |
2 | -4.851 | 0.591 |
3 | -10.0544 | 0.378 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 | 1.4514 | 0.304 |
![Singularities of quadratic [2, 2, 1] approximant](singsq5.gif?328506) |
2 | -5.9008 | 1.21 |
3 | -12.6702 | 0.548 i |
4 | 409.7523 | 2.76 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 | 1.4865 | 0.397 |
![Singularities of quadratic [2, 2, 2] approximant](singsq6.gif?490611) |
2 | 4.1292 | 0.718 i |
3 | -5.6066 | 0.454 |
4 | 5.8887 | 2.52 |
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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 | 0.8396 | 0.0291 |
![Singularities of quadratic [3, 2, 2] approximant](singsq7.gif?979656) |
2 | 0.8483 | 0.0289 i |
3 | 1.3991 | 0.192 |
4 | -5.1956 | 0.442 |
5 | -18.713 | 0.365 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 | 1.5944 + 0.3268 i | 0.312 - 0.153 i |
![Singularities of quadratic [3, 3, 2] approximant](singsq8.gif?557658) |
2 | 1.5944 - 0.3268 i | 0.312 + 0.153 i |
3 | 2.3197 | 0.851 |
4 | -3.8451 | 0.119 |
5 | -12.803 | 0.179 i |
6 | 18.0688 | 0.357 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 | 1.5886 + 0.3256 i | 0.304 - 0.16 i |
![Singularities of quadratic [3, 3, 3] approximant](singsq9.gif?85345) |
2 | 1.5886 - 0.3256 i | 0.304 + 0.16 i |
3 | 2.2805 | 0.759 |
4 | -3.8327 | 0.119 |
5 | -11.7935 | 0.176 i |
6 | 21.4977 | 0.352 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 | 1.6162 + 0.3654 i | 0.274 - 0.0141 i |
![Singularities of quadratic [4, 3, 3] approximant](singsq10.gif?810391) |
2 | 1.6162 - 0.3654 i | 0.274 + 0.0141 i |
3 | 2.6238 | 5.7 |
4 | -3.5012 | 0.062 |
5 | -1.5659 + 8.783 i | 0.0332 + 0.119 i |
6 | -1.5659 - 8.783 i | 0.0332 - 0.119 i |
7 | -76.3262 | 0.878 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 | 1.6056 + 0.3443 i | 0.306 - 0.0756 i |
![Singularities of quadratic [4, 4, 3] approximant](singsq11.gif?657785) |
2 | 1.6056 - 0.3443 i | 0.306 + 0.0756 i |
3 | -1.8411 | 0.011 |
4 | -1.8583 | 0.0111 i |
5 | 2.4182 | 1.38 |
6 | -4.2886 | 0.357 |
7 | -10.0149 | 0.178 i |
8 | 22.3904 | 0.368 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 | 1.5973 + 0.3038 i | 0.302 - 0.285 i |
![Singularities of quadratic [4, 4, 4] approximant](singsq12.gif?371979) |
2 | 1.5973 - 0.3038 i | 0.302 + 0.285 i |
3 | -2.0892 + 0.0178 i | 0.00762 + 0.00774 i |
4 | -2.0892 - 0.0178 i | 0.00762 - 0.00774 i |
5 | 2.4079 | 0.799 |
6 | -3.694 | 0.0586 |
7 | 5.9493 | 0.767 i |
8 | 31.8549 | 1.46 |
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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 | 1.5942 + 0.2933 i | 0.255 - 0.347 i |
![Singularities of quadratic [5, 4, 4] approximant](singsq13.gif?44600) |
2 | 1.5942 - 0.2933 i | 0.255 + 0.347 i |
3 | -1.762 + 0.0075 i | 0.00312 + 0.00313 i |
4 | -1.762 - 0.0075 i | 0.00312 - 0.00313 i |
5 | 2.4553 | 0.8 |
6 | -3.5267 | 0.045 |
7 | 5.3396 | 0.851 i |
8 | 11.14 + 15.0748 i | 0.408 + 0.405 i |
9 | 11.14 - 15.0748 i | 0.408 - 0.405 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 | 1.3587 + 0.0095 i | 0.081 - 0.0901 i |
![Singularities of quadratic [5, 5, 4] approximant](singsq14.gif?26855) |
2 | 1.3587 - 0.0095 i | 0.081 + 0.0901 i |
3 | 1.6448 + 0.3601 i | 0.345 + 0.0715 i |
4 | 1.6448 - 0.3601 i | 0.345 - 0.0715 i |
5 | -2.3256 | 0.0183 |
6 | -2.4077 | 0.0187 i |
7 | 2.5195 | 2.92 |
8 | -4.9147 | 5.48 |
9 | -8.3908 | 0.192 i |
10 | 26.575 | 0.393 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 | 1.0025 + 0.0001 i | 0.0295 - 0.0297 i |
![Singularities of quadratic [5, 5, 5] approximant](singsq15.gif?799078) |
2 | 1.0025 - 0.0001 i | 0.0295 + 0.0297 i |
3 | 1.6074 + 0.3297 i | 0.334 - 0.135 i |
4 | 1.6074 - 0.3297 i | 0.334 + 0.135 i |
5 | -2.1751 + 0.0114 i | 0.0271 + 0.0282 i |
6 | -2.1751 - 0.0114 i | 0.0271 - 0.0282 i |
7 | 2.4342 | 1.17 |
8 | -3.9298 | 0.103 |
9 | 9.0674 | 0.425 i |
10 | -44.7208 | 0.208 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 | 1.4724 + 0.227 i | 0.0412 + 0.0306 i |
![Singularities of quadratic [6, 5, 5] approximant](singsq16.gif?489514) |
2 | 1.4724 - 0.227 i | 0.0412 - 0.0306 i |
3 | 1.399 + 0.7826 i | 0.011 - 0.00462 i |
4 | 1.399 - 0.7826 i | 0.011 + 0.00462 i |
5 | 1.4898 + 0.7394 i | 0.00664 + 0.0123 i |
6 | 1.4898 - 0.7394 i | 0.00664 - 0.0123 i |
7 | -2.0214 + 0.0344 i | 0.00182 + 0.0018 i |
8 | -2.0214 - 0.0344 i | 0.00182 - 0.0018 i |
9 | -3.3883 | 0.0203 |
10 | 4.4825 | 0.416 |
11 | -12.1587 | 0.763 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 | 1.4792 + 0.246 i | 0.0351 + 0.0418 i |
![Singularities of quadratic [6, 6, 5] approximant](singsq17.gif?655394) |
2 | 1.4792 - 0.246 i | 0.0351 - 0.0418 i |
3 | 1.3152 + 0.7784 i | 0.00715 - 0.00355 i |
4 | 1.3152 - 0.7784 i | 0.00715 + 0.00355 i |
5 | 1.3682 + 0.7509 i | 0.00435 + 0.00746 i |
6 | 1.3682 - 0.7509 i | 0.00435 - 0.00746 i |
7 | -2.0343 + 0.0358 i | 0.00189 + 0.00187 i |
8 | -2.0343 - 0.0358 i | 0.00189 - 0.00187 i |
9 | -3.4166 | 0.0214 |
10 | 4.0852 | 0.553 |
11 | -12.0568 | 0.653 i |
12 | 2842.6613 | 8.3 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 | 0.3117 | 1.25e-7 |
![Singularities of quadratic [6, 6, 6] approximant](singsq18.gif?889304) |
2 | 0.3117 | 1.25e-7 i |
3 | 1.3571 + 0.2802 i | 0.0043 + 0.00579 i |
4 | 1.3571 - 0.2802 i | 0.0043 - 0.00579 i |
5 | 1.347 + 0.6345 i | 0.00201 + 0.00264 i |
6 | 1.347 - 0.6345 i | 0.00201 - 0.00264 i |
7 | 1.2963 + 0.7464 i | 0.00312 - 0.000908 i |
8 | 1.2963 - 0.7464 i | 0.00312 + 0.000908 i |
9 | -2.046 | 0.00278 |
10 | -2.1349 | 0.00306 i |
11 | -3.9782 | 0.282 |
12 | 6.8139 | 0.421 |
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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 | 1.3403 | 0.00869 |
![Singularities of quadratic [7, 6, 6] approximant](singsq19.gif?625563) |
2 | 0.7509 + 1.26 i | 0.000301 + 0.000151 i |
3 | 0.7509 - 1.26 i | 0.000301 - 0.000151 i |
4 | 0.7507 + 1.282 i | 0.000158 - 0.000303 i |
5 | 0.7507 - 1.282 i | 0.000158 + 0.000303 i |
6 | 1.4416 + 0.5718 i | 0.00304 + 0.00613 i |
7 | 1.4416 - 0.5718 i | 0.00304 - 0.00613 i |
8 | 1.899 | 0.457 i |
9 | -2.0796 | 0.00125 |
10 | -2.313 | 0.00154 i |
11 | 1.6087 + 3.981 i | 0.00283 - 0.0166 i |
12 | 1.6087 - 3.981 i | 0.00283 + 0.0166 i |
13 | -7.842 | 0.0545 |
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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 | -0.4363 + 0.e-4 i | 3.44e-8 + 3.44e-8 i |
![Singularities of quadratic [7, 7, 6] approximant](singsq20.gif?538786) |
2 | -0.4363 - 0.e-4 i | 3.44e-8 - 3.44e-8 i |
3 | 0.9417 + 0.0008 i | 0.000044 - 0.0000438 i |
4 | 0.9417 - 0.0008 i | 0.000044 + 0.0000438 i |
5 | 1.4007 | 0.0119 |
6 | -0.5477 + 1.7257 i | 0.000157 - 0.0000204 i |
7 | -0.5477 - 1.7257 i | 0.000157 + 0.0000204 i |
8 | -0.5898 + 1.7378 i | 0.0000108 + 0.00016 i |
9 | -0.5898 - 1.7378 i | 0.0000108 - 0.00016 i |
10 | 1.753 + 0.7754 i | 0.0184 + 0.0153 i |
11 | 1.753 - 0.7754 i | 0.0184 - 0.0153 i |
12 | -2.0694 | 0.000459 |
13 | -2.8194 | 0.00141 i |
14 | 86.723 | 0.76 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.