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- W2087126987 endingPage "184109" @default.
- W2087126987 startingPage "184109" @default.
- W2087126987 abstract "One-electron density matrices resulting from the explicitly connected commutator expansion of the expectation value were implemented at the singles and doubles coupled cluster (CCSD) level. In the proposed approach the one-electron density matrix is obtained at a little extra cost in comparison to the calculation of the CCSD correlation energy. Therefore, in terms of the computational time the new method is significantly less demanding than the conventional linear-response CCSD theory which requires additionally an expensive calculation of the left-hand solution of the CCSD equations. The quality of the new density matrices was investigated by computing a set of one-electron properties for a series of molecules of varying sizes and comparing the results with data obtained using the full configuration interaction method or higher level coupled cluster theory. It has been found that the results obtained using the new approach are of the same quality as those predicted by the linear-response CCSD method. The novel one-electron density matrices have also been applied to study the energy of the electrostatic interaction for a number of van der Waals complexes, including the benzene and azulene dimers." @default.
- W2087126987 created "2016-06-24" @default.
- W2087126987 creator A5017036210 @default.
- W2087126987 creator A5032972680 @default.
- W2087126987 date "2006-11-14" @default.
- W2087126987 modified "2023-09-26" @default.
- W2087126987 title "One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory" @default.
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