Ab initio method with general model space: A challenge For Electronic Structure Theory
Journal Title: International Journal of Engineering and Science Invention - Year 2017, Vol 6, Issue 12
Abstract
The main difficulty in any CAS-based MR method calculations arises from the use of CAS in constructing many-electron wave functions as the exponential increase of the size of the model space when one increases the number of active orbitals and electrons. Thus CAS often generates too many configurations, and the size of the active space can outgrow the capacity of the present technology. To alleviate this problem, many approaches have been proposed. One can use the incomplete model space(IMS) scheme to attenuate the computational cost.
Authors and Affiliations
Dola Pahari
Keywords
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