caa a22 4500 465818463 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF01114650 doi (NATIONALLICENCE)springer-10.1007/BF01114650 Direct evaluation of one-electron properties in coupled cluster methods [Elektronische Daten] [Miroslav Urban, Geerd Diercksen, Andrzej Sadlej, Jozef Noga] Summary: An analysis of a method for approximate calculations of expectation values for one-electron operators from available coupled cluster amplitudes is presented and illustrated numerically for the polarizability of the Be atom. The one-particle density matrix resulting from the present approach is accurate through the fourth order in the electron correlation perturbation. It has been found that, in order to obtain quantitative agreement between the energy derivative results and the approximate expectation value formalism, the third orderT 1 T 2∣Ф(0)〉 wave function term must be included into the calculation of the one-particle density matrix. The present method is also considered as a promising tool for calculations of higher-order atomic and molecular properties from high level correlated wave functions. Springer-Verlag, 1990 Expectation value nationallicence Hellmann nationallicence Feynman theorem nationallicence Coupled cluster method nationallicence One-electron properties nationallicence Polarizabilities nationallicence Urban Miroslav Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut Diercksen Geerd Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut Sadlej Andrzej Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut Noga Jozef Institute of Inorganic Chemistry, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36, Bratislava, Czechoslovakia aut Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 29-37 0040-5744 77:1<29 1990 77 214 https://doi.org/10.1007/BF01114650 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01114650 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Urban Miroslav Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut NATIONALLICENCE 700 1- Diercksen Geerd Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut NATIONALLICENCE 700 1- Sadlej Andrzej Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-8046, Garching bei München, Germany aut NATIONALLICENCE 700 1- Noga Jozef Institute of Inorganic Chemistry, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36, Bratislava, Czechoslovakia aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 29-37 0040-5744 77:1<29 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer