An approximate coupled cluster doubles polarization propagator approximation | Zendy

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An approximate coupled cluster doubles polarization propagator approximation

Author(s) -

Geertsen Jan

Publication year - 1988

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560340853

Subject(s) - propagator , coupled cluster , polarization (electrochemistry) , radiative transfer , wave function , physics , excitation , computation , cluster (spacecraft) , computational physics , atomic physics , quantum electrodynamics , chemistry , quantum mechanics , mathematics , algorithm , molecule , computer science , programming language

A polarization propagator method based upon an approximate coupled cluster doubles ( ACCD ) wavefunction is presented and applied to CH + and Be in calculations of excitation energies and radiative lifetimes. It is found that in these cases the computational results are nearly identical to results obtained using a similar method based on the full coupled cluster doubles ( CCD ) reference state. Since ACCD is far less time‐consuming than CCD the approximate coupled cluster doubles polarization propagator approximatior ( ACCDPPA ) should be an effective method for large scale computations preserving the quantitative reliability of CCDPPA .

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