We report on a scalable implementation of the configurationselecting multireference configuration interaction method for massively parallel architectures with distributed memory. Based on a residue driven evaluation of the matrix elements, this approach allows the routine treatment of Hilbert spaces
An efficient relativistic multireference configuration interaction method
β Scribed by M. Vijayakumar; S. Roszak; K. Balasubramanian
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 532 KB
- Volume
- 215
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The of the confiiation interaction has been by employing confguration and energy procedures. The tests for and Pb2 the usefulness the proposed for the of energies properties. The developed method includes both and the correction accounting unlinked quadrupole is called relativistic multireference
π SIMILAR VOLUMES
The single-reference configuration interaction through quadrupoles CI SDTQ-B method has been extended to the general multireference CI method in the B k k Ε½ . approximation MR CI-B . The computer code is based on the traditional graphical k Ε½ . Ε½ unitary group approach GUGA -CI technique, and it pro
An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each sta
## Abstract A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEPβCI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wa
Rcccircd 2 1 Dccembcr I98 I Dtmers and ietramers of l\_~, Na wd li arc studled uldtzing .m "sb muio" pscudopotcnr~~l mctbod iollowd by HUM-SIW multlcfcrencc Cl. Results for LI and Na UC compxcd \ruh corrcspondmg aUelcctron cslcul~tmn~ Ccomstry optlmk zwon of K4 prcdlcts a comp.trable wtbthty for sql