期刊
JOURNAL OF CHEMICAL PHYSICS
卷 118, 期 3, 页码 1292-1300出版社
AMER INST PHYSICS
DOI: 10.1063/1.1523905
关键词
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The calculation of frequency-dependent polarizabilities is discussed for the iterative approximate coupled-cluster singles, doubles and triples model CC3. A new implementation of the linear response functions is reported, which has the same computational O(N-7) scaling as CC3 ground state calculations and uses an explicitly spin-coupled excitation space. Sample calculations are presented for the static and frequency-dependent polarizabilities of Ne and ethylene, as well as for the static polarizabilities of HF. The largest calculation employs the t-aug-cc-pVTZ basis set for ethylene giving a total of 328 basis functions. The results obtained agree well with the experimental data. (C) 2003 American Institute of Physics.
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