Parallel spin-orbit coupled configuration interaction

A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The rela...

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Veröffentlicht in:	Computer physics communications 2000-06, Vol.128 (1-2), p.128-138
Hauptverfasser:	Tilson, J.L., Ermler, W.C., Pitzer, R.M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Actinide chemistry ALKYL BENZENESULFONATES Computational chemistry COMPUTER CODES CONFIGURATION INTERACTION ELECTRON CORRELATION GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE L-S COUPLING Parallel computing PARALLEL PROCESSING Spin-orbit CI
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