Chasing the limits of the one electron approximation
Abstract
Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis sets for small atomic and molecular systems. As a starting point the ground state of lithium atom and the lowest states of lithium dimer will be investigated. The exploratory optimization of the exponents of primitive gaussians will be based on even tempered scheme combined with CISD method.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)
- Pub Date:
- October 2014
- DOI:
- 10.1063/1.4897904
- Bibcode:
- 2014AIPC.1618.1006K