Year: 2015
Type: preprint
Abstract: A possible solution for the problem of memory-size and computer-time, is the extrapolation of basis-set$^1$. This extrapolation has two exponents $α$ and $β$, corresponding to the HF (reference energy) and the energy of correlations (EC), respectively. For a given system, the exponents are taken as constant$^2$, and potential energy surfaces (PES) are generated. We have found that the values of $α$ and $β$ are not constant, but vary from position to position in the system. How to deal with such situation and get very accurate PES, is discussed.
Source: arXiv (Cornell University)
Authors: Chandra, Suresh, Sharma, Mohit K.
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: Alexander von Humboldt-Stiftung
OpenAlex ID: W1894112050