|
|||||
|
|
Ab initio valence-electron-only calculations on molecules: Test application to NaCl |
|
| Authors: | S.C. Leasure T.P. Martin G.G. Balint-Kurti |
| Affiliation: | School of Chemistry, Bristol University, Bristol BS8 1TS, UK |
| Abstract: | A new method for performing valence-electron calculations is applied for the first time to a molecular system. The method contains no adjustable parameters and in the limit of a large basis set converges on the all-election frozen-core results. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |