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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities
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Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities

机译：用于相关计算的优化虚拟轨道：迈向分子偶极矩和极化率的大规模CCSD（T）计算

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The optimized virtual orbitals space (OVOS) approach is applied to coupled cluster CCSD(T) calculations of dipole moments and dipole polarizabilities of selected systems. Particular attention is paid to OVOS reduced to about 50% of the full virtual space, which leads to the computer time savings larger than one order of magnitude. The fluorine anion, the carbon monoxide, formaldehyde, thiophene, and a push-pull I amino-4-nitrobutadiene molecules serve as testing examples. For all systems are OVOS results compared with the full virtual space CCSD(T) results. Augmented correlation consistent aug-cc-pVXZ basis sets (X=D, T, and also Q, 5 in some applications) were used in a systematic way. It is shown that the performance of OVOS improves with increasing the basis set size. OVOS method is shown to be useful in reliable extrapolations to the basis set limit. With the standard aug-cc-pVTZ basis set OVOS CCSD(T) dipole moments differ from the full virtual space results typically by 0.002 a.u. The largest difference is 0.006 a.u. Components of the dipole polarizabilities differ typically by 0.02-0.05 a.u. For the F- anion larger basis sets are needed. The difference between the OVOS and the full space CCSD(T) polarizability with the daug-cc-pV5Z basis set is 0.32 a.u. (2.0% of the total value); the complete basis set limits differ by 0.07 a.u. (c) 2006 Elsevier B.V. All rights reserved.
机译：优化的虚拟轨道空间（OVOS）方法适用于偶极矩和所选系统的偶极极化率的耦合簇CCSD（T）计算。尤其要注意将OVOS减少到整个虚拟空间的大约50％，这将使计算机节省的时间超过一个数量级。氟阴离子，一氧化碳，甲醛，噻吩和推挽式I氨基-4-硝基丁二烯分子用作测试实例。对于所有系统，都将OVOS结果与完整虚拟空间CCSD（T）结果进行比较。系统地使用了增强的相关一致aug-cc-pVXZ基集（在某些应用中X = D，T，还有Q，5）。结果表明，随着基础集大小的增加，OVOS的性能也会提高。事实证明，OVOS方法可用于对基础集限制进行可靠的推断。使用标准的aug-cc-pVTZ基组OVOS CCSD（T）偶极矩与整个虚拟空间结果的差异通常为0.002a.u。最大差异为0.006 a.u.偶极极化率的分量通常相差0.02-0.05a.u。对于F-阴离子，需要更大的基集。使用daug-cc-pV5Z基础集的OVOS和全空间CCSD（T）极化率之间的差异为0.32a.u。 （占总价值的2.0％）;完整的基准集限值相差0.07a.u。 （c）2006 Elsevier B.V.保留所有权利。

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