Chasing the limits of the one electron approximation

Journal Article · Mon Oct 06 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4897904· OSTI ID:22307917

Kędziera, Dariusz ^[1]; Mentel, Łukasz M. ^[2]

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1. Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Toruń (Poland)
2. Section of Theoretical Chemistry, VU University, Amsterdam (Netherlands)

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.

• OSTI ID: 22307917
• Journal Information: AIP Conference Proceedings, Vol. 1618, Issue 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
APPROXIMATIONS
ATOMS
BENCHMARKS
DIMERS
ELECTRONS
GAUSS FUNCTION
GROUND STATES
LITHIUM
OPTIMIZATION