Difference between revisions of "CamCASP/Programming/7"
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[[CamCASP]] => [[CamCASP/Programming | Programming]] => Propagator |
[[CamCASP]] => [[CamCASP/Programming | Programming]] => Propagator |
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| + | |||
| + | ==Benzene== |
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| + | * Basis: Sadlej |
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| + | * Old timings obtained using different processor (AMD), so using pyridine/sadlej timings (note: smaller basis set!): |
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| + | ** DALTON: Kernel integrals: 3.3 hours |
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| + | ** CamCASP: (properties) 2.5 hours |
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| + | * New timings (ALDAX kernel): |
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| + | ** Kernel: 6.5 minutes |
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| + | ** CamCASP (only total polarizabilities): 12 minutes |
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| + | |||
| + | Not quite a good comparison, but you get the idea. The new propagator is very very fast. |
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| + | |||
| + | Accuracy is poor. ALDA(X) is just not good enough for <math>\pi</math>-conjugated systems. Here are the dipole-dipole polarizabilities: |
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| + | |||
| + | ALDA+CHF kernel: |
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| + | <pre> |
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| + | 43.247483 0.000000 0.000000 |
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| + | 0.000000 80.710408 0.000000 |
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| + | 0.000000 0.000000 80.713103 |
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| + | Isotropic polarizability: 68.22366473 |
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| + | Anisotropic polarizability: 37.46427266 |
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| + | </pre> |
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| + | |||
| + | ALDAX kernel: |
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| + | <pre> |
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| + | Order: 1 by 1 |
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| + | 39.035569 0.000000 0.000000 |
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| + | 0.000000 70.478442 0.000000 |
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| + | 0.000000 0.000000 70.487565 |
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| + | Isotropic polarizability: 60.00052553 |
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| + | Anisotropic polarizability: 31.44743535 |
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| + | </pre> |
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| + | |||
| + | That's a 12% error. |
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Revision as of 18:09, 20 April 2010
CamCASP => Programming => Propagator
Benzene
- Basis: Sadlej
- Old timings obtained using different processor (AMD), so using pyridine/sadlej timings (note: smaller basis set!):
- DALTON: Kernel integrals: 3.3 hours
- CamCASP: (properties) 2.5 hours
- New timings (ALDAX kernel):
- Kernel: 6.5 minutes
- CamCASP (only total polarizabilities): 12 minutes
Not quite a good comparison, but you get the idea. The new propagator is very very fast.
Accuracy is poor. ALDA(X) is just not good enough for <math>\pi</math>-conjugated systems. Here are the dipole-dipole polarizabilities:
ALDA+CHF kernel:
43.247483 0.000000 0.000000
0.000000 80.710408 0.000000
0.000000 0.000000 80.713103
Isotropic polarizability: 68.22366473
Anisotropic polarizability: 37.46427266
ALDAX kernel:
Order: 1 by 1
39.035569 0.000000 0.000000
0.000000 70.478442 0.000000
0.000000 0.000000 70.487565
Isotropic polarizability: 60.00052553
Anisotropic polarizability: 31.44743535
That's a 12% error.