| 多中心积分的约化公式 |
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| 引用本文： | 周泰锦,刘爱民.多中心积分的约化公式[J].厦门大学学报(自然科学版),1993,32(6):736-740. |
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| 作者姓名： | 周泰锦 刘爱民 |
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| 作者单位： | 厦门大学化学系物理化学研究所
(周泰锦，刘爱民)，厦门大学化学系物理化学研究所(杨如) |
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| 摘 要： | 推导了在采用群对称定域轨道作为基本轨道时多电子Ｈａｍｉｌｔｏｎｉａｎ矩阵元的约化公式。它可表示为按对称分类的基本多中心积分与几何因子的线性组合，这就极大地简化了ＭＣ－ＳＣＦ自洽叠代中多中心原子积分、分子积分和矩阵元的算法，为较大分子ＣＩ计算提供了一种有效的途径。
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| 关 键 词： | 组态相关 多中心积分 对称约化 |
The Reduction Formula of Many Centre Integrals |
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| Zhou Taijin Liu Aimin Yang Ru.The Reduction Formula of Many Centre Integrals[J].Journal of Xiamen University(Natural Science),1993,32(6):736-740. |
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| Authors: | Zhou Taijin Liu Aimin Yang Ru |
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| Abstract: | The reduction formula of Hamiltotion matrix elements, which expresses the matrix element as a linear combination of basic many-central integrals and geometric factors, is inducted by using the group symmetry localized orbitals as atomic and molecular orbitals. The algorithm of many-central atomic integrals and the transformations from atomic integrals into molecular integrals are greatly simplified and it offers a effective scheme for multiconfigurational seif-consistent-field and CI calculations of large molecular system. |
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| Keywords: | Configuration correlation Full optimized reaction space Self-consistent-field approach Many centre integral Group symmetry localized orbitals |
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