caa a22 4500 465808026 CHVBK 20180323112108.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF00943870 doi (NATIONALLICENCE)springer-10.1007/BF00943870 Use of a dynamic shift scheme for the levels of Brillouin states in the super-CI method [Elektronische Daten] [A. Aver'yanov, Yu. Khait] We propose a dynamic shift method for the levels of the Brillouin states, providing reliable and sufficiently rapid convergence of the iteration process in the CASSCF method with optimization of the orbitals according to the super-CI scheme. In each step of the super-CI procedure, the shift parameters are determined automatically and individually for each Brillouin state. The proposed method is simple and easy to carry out. It also guarantees that a physically incorrect solution cannot appear. The method was carried out using the CASSCF programming package; for the example of specific calculations for the1Σ+ state of the TiO molecule, we show that the method is efficient and preferred. Plenum Publishing Corporation, 1990 Aver'yanov A. Scientific-Industrial Association "State Institute of Applied Chemistry,”, Leningrad aut Khait Yu Scientific-Industrial Association "State Institute of Applied Chemistry,”, Leningrad aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 26/1(1990-01-01), 5-9 0040-5760 26:1<5 1990 26 11237 https://doi.org/10.1007/BF00943870 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00943870 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Aver'yanov A. Scientific-Industrial Association "State Institute of Applied Chemistry,”, Leningrad aut NATIONALLICENCE 700 1- Khait Yu Scientific-Industrial Association "State Institute of Applied Chemistry,”, Leningrad aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 26/1(1990-01-01), 5-9 0040-5760 26:1<5 1990 26 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer