Pair interaction molecular orbital method: an approximate computational method for molecular interactions
Pair interaction molecular orbital method: an approximate computational method for molecular interactions
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DOI：
10.1016/s0009-2614(99)00937-9
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发表时间：
1999-10-22
影响因子：
2.8
通讯作者：
Uebayasi, M
中科院分区：
文献类型：
--
作者：
Kitaura, K;Sawai, T;Uebayasi, M
我们提出了一种近似的方法来计算大分子簇的分子轨道（MO）方法。该方法允许人们通过对系统中的分子和分子对进行MO计算来获得分子簇的总能量。对于包含大量分子的系统，由于避免了整个系统的超分子计算，大大减少了计算时间。我们的方法在对近似中考虑了多体相互作用的重要项，并期望即使对于具有显著多体效应的分子相互作用也能给出合理精度的结果。对水三聚体和水四聚体的数值计算表明，我们的方法包含了大部分的多体能。(C) 1999 Elsevier Science B.V.版权所有
We propose an approximate method for calculating large molecular clusters using molecular orbital (MO) methods. The method allows one to obtain the total energy of a molecular cluster by performing MO calculations on the molecules and the molecular pairs in the system. The computational time is greatly reduced for a system containing a large number of molecules, since the supermolecule calculation of the whole system is avoided. Our method considers important terms of many-body interactions within a pair approximation and is expected to give results of reasonable accuracy even for molecular interactions having significant many-body effects. The numerical calculations of water trimers and tetramers revealed that our method included the major portion of the many-body energies. (C) 1999 Elsevier Science B.V. All rights resented.