期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4932010
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资金
- Lundbeck Foundation
- Danish National Research Foundation
- Danish Council for Independent Research (a Sapere Aude III grant) [DFF-4002-00015]
- Danish e-infrastructure cooperation (DeiC)
It is demonstrated how vibrational IR and Raman spectra can be calculated from damped response functions using anharmonic vibrational wave function calculations, without determining the potentially very many eigenstates of the system. We present an implementation for vibrational configuration interaction and vibrational coupled cluster, and describe how the complex equations can be solved using iterative techniques employing only real trial vectors and real matrix-vector transformations. Using this algorithm, arbitrary frequency intervals can be scanned independent of the number of excited states. Sample calculations are presented for the IR-spectrum of water, Raman spectra of pyridine and a pyridine-silver complex, as well as for the infra-red spectrum of oxazole, and vibrational corrections to the polarizability of formaldehyde. (C) 2015 AIP Publishing LLC.
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