Porphine structures are fully optimized by using MP2 and two kinds of DFT methods considering electron correlation.
用考虑电子相关的MP2和2种DFT方法，在不同的基组下对卟吩结构全优化。
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。
The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error (BSSE) correction and zero point energy (ZPE) correction.
经MP2电子相关和基组叠加误差（BSSE）以及零点能（ZPE）校正，求得分子间相互作用能；
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