|
|||||
|
|
The definition of core electrons |
|
| Authors: | Vitaly A. Rassolov John A. Pople Paul C. Redfern Larry A. Curtiss |
| Affiliation: | a Department of Chemistry and Biochemistry, University of South Carolina, 63 Summer Street, Columbia, SC 29208, USA b Department of Chemistry, Northwestern University, Evanston, IL 60208, USA c Chemistry and Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA |
| Abstract: | The traditional separation of electrons in molecules into core and valence types is often based on molecular orbital energies. This method is known to lead in some cases to large relative errors in correlated calculations. Instead, we propose a method based on the definition of molecular core character using separation of basis functions into core and valence types. This gives size-consistency to separation of electrons in molecules into core and valence types. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |