USE OF APPROXIMATE INTEGRALS IN ABINITIO THEORY - AN APPLICATION IN MP2 ENERGY CALCULATIONS
USE OF APPROXIMATE INTEGRALS IN ABINITIO THEORY - AN APPLICATION IN MP2 ENERGY CALCULATIONS
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DOI：
10.1016/0009-2614(93)87156-w
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发表时间：
1993-06-18
影响因子：
2.8
通讯作者：
KOMORNICKI, A
中科院分区：
文献类型：
--
作者：
FEYEREISEN, M;FITZGERALD, G;KOMORNICKI, A
我们使用的解决方案的身份（RI）作为一种方便的方式来取代使用四指数的两个电子积分与三指数积分的线性组合。该方法广泛适用于量子化学中的各种问题。我们证明了RI的MP2能量的计算的有效性。对于水的二聚体，在0.1千卡/摩尔内的协议获得相对于精确的MP2计算。RI-MP2能量仅需要常规MP2所需时间的约10%。
We use the resolution of the identity (RI) as a convenient way to replace the use of four-index two-electron integrals with linear combinations of three-index integrals. The method is broadly applicable to a wide range of problems in quantum chemistry. We demonstrate the effectiveness of RI for the calculation of MP2 energies. For the water dimer, agreement within 0.1 kcal/mol is obtained with respect to exact MP2 calculations. The RI-MP2 energies require only about 10% of the time required by conventional MP2.