| Theoretical study on the size consistency of the second and third order energies of the multireference perturbation theory |
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| 作者姓名： | CHEN FeiWu |
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| 作者单位： | CHEN FeiWu（Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, China） ; |
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| 基金项目： | 国家自然科学基金;北京科技大学校科研和教改项目;教育部科学技术研究项目 |
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| 摘 要： | The size consistency of the second and third order energies of the multireference perturbation theory(Chen F, Davidson E, Iwata S. Int J Quant Chem, 2002, 86: 256) is investigated theoretically with a su-per-molecular model composed of N-hydrogen molecules separated by a large distance. It is found that the two perturbation series corresponding to two Hamiltonian partitions are not size consistent at the second and third order. However, two size consistent forms are suggested for two Hamiltonian parti-tions at the second order, if some approximations to the denominators of the original second order energies are assumed.
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| 收稿时间： | 16 September 2006 |
| 修稿时间： | 7 November 2006 |
Theoretical study on the size consistency of the second and third order energies of the multireference perturbation theory |
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| CHEN FeiWu.Theoretical study on the size consistency of the second and third order energies of the multireference perturbation theory[J].Science in China(Chemistry),2007,50(4):483-487. |
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| Authors: | Chen FeiWu |
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| Institution: | Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, China |
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| Abstract: | The size consistency of the second and third order energies of the multireference perturbation theory (Chen F, Davidson E, Iwata S. Int J Quant Chem, 2002, 86: 256) is investigated theoretically with a su- per-molecular model composed of N-hydrogen molecules separated by a large distance. It is found that the two perturbation series corresponding to two Hamiltonian partitions are not size consistent at the second and third order. However, two size consistent forms are suggested for two Hamiltonian parti- tions at the second order, if some approximations to the denominators of the original second order energies are assumed. |
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| Keywords: | size consistency multireference perturbation theory |
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