6533b859fe1ef96bd12b83c2
RESEARCH PRODUCT
Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition
Ahmad W. HuranAhmad W. HuranStefano EvangelistiThierry LeiningerGian Luigi Bendazzolisubject
Physics010304 chemical physicsGeneral Physics and AstronomyElectronMolecular systems010402 general chemistryTotal position spread01 natural sciences0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryFormalism (philosophy of mathematics)Theoretical physics0103 physical sciencesPartition (number theory)Physical and Theoretical ChemistryWave functionComputingMilieux_MISCELLANEOUSdescription
Abstract The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions allowing the study of electron (de) localization in relatively large molecular systems where the FCI treatment is rather unfeasible. An illustrative example considering one-dimensional Be wires is given as an application of the formalism.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-11-01 | Chemical Physics Letters |