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- QCISD（T）//MP2 QCISD (T)//MP2
- QCISD（T）／／MP2 QCISD(T)//MP2 (full)
- 我们利用QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d，p)方法，对氯原子与1，3-丁二烯的之间反应进行了详尽的理论研究。 An ab intio study on the reaction of chlorine atom with trans-butadieneWe examined this reaction at the QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d, p) level of theory.
- MP2方法 MP2
- QCISD方法 QCISD method
- MP2_BM算法 MP2_BM Algorithm
- QCISD（T）／／BHandHLYP QCISD(T)//BHandHLYP
- MP2/AUG-cc-pVDZ MP2/AUG-cc-pVDZ
- 二阶微扰理论（MP2） Second-order Moller-Plesset perturbation theory (MP2)
- 胸腺嘧啶-BH_3构型与性质的DFT和MP2研究 Structures and Properties of Thymine-BH_3Complex: DFT and MP2 Calculation
- 计算并比较了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三个电子态的平衡结构和谐振频率； The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G??.
- 尿嘧啶-BH_3复合物构型与性质的MP2理论研究 An insight into the structures and properties for uracil-BH_3 complex with second order M?ller-plesset perturbation theory(MP2) calculations
- MP2/SDD 水平上优化了反应物、过渡态、中间体和产物的几何构型。 The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
- 用量子化学计算方法CCSD和QCISD,分别在基组6-311++G**和TZV下,优化计算了DBr分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合. The equilibrium structure and dissociation energy of DBr molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDand QCISD at the 6-311++G** and TZV basis set. The equilibrium nuclear distance is agree with experiment data.
- 在二级微扰理论的计算下(MP2/aug-cc-pvdz+BF)，体系平衡几何的频率计算值都为正。 It was found to have equilibrium geometry with all frequencies real at the second-order M? ller-Plesset perturbation (MP2/aug-cc-pvdz+BF) level.
- 我们利用CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d，p)方法，对该反应进行了理论研究。 An ab intio study on the reaction of bromine atom with ethyleneWe examined this reaction at the CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d, p) level of theory.
- 因此,当计算这些中小型叠氮化合物中离解掉叠氮基的键离解能时,用MP2/6-31+G是一种可靠的计算方法. Therefore, for small- and medium-sized molecular system of azido compounds with removing azide groups, MP2/6-31+G** method well be a reliable method to calculate the BDEs.
- 用量子化学计算方法与基组CCSD(T)/6-311++G(3DF,2PD)、QCISD(T)/6-311++G(3DF,2P)、QCISD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz,优化计算了NaH分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合。 The equilibrium structure and dissociation energy of NaH molecule at the ground state are calculated and optimized using quantum chemistry methods,CCSD(T)and QCISD(T) at the following basis sets:6-311++G(3DF,2PD), 6-311++G(3DF,2P),aug-cc-pvtz and cc-pvtz. The equilibrium nuclear distance agrees with experiment data.
- 使用aug-cc-pVDZ基组附加键函数的方法，水分子四聚体负离子(H2O)4-的Ci－对称性异构体在MP2方法下被优化得到。 Using aug-cc-pVDZ basis sets supplemented with diffused bond functions, the (H2O)4- isomer of the water tetramer anion in Ci-symmetry was optimized at the MP2 level.
