Nonvariational configuration interaction calculations by local scaling method
The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 94, Issue: 5, Page: 3805-3807
1991
- 15Citations
- 3Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Article Description
To first order, the Hartree-Fock one-electron density of a given state of an N-electron system is identical to the exact density. For this reason, an accurate wave function must fulfill the necessary condition of yielding a one-electron density similar to the Hartree-Fock density. For a given configuration interaction (CI) wave function with arbitrary parameters, we have used the local scaling method in order to construct a modified CI wave function which associates a one-electron density exactly the same as the Hartree-Fock density. The resultant nonvariational CI wave function is shown to have an energy comparable to that from the variational CI calculation for the ground state of the helium atom. © 1991 American Institute of Physics.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=5244231976&origin=inward; http://dx.doi.org/10.1063/1.459752; https://pubs.aip.org/jcp/article/94/5/3805/98021/Nonvariational-configuration-interaction; http://aip.scitation.org/doi/10.1063/1.459752; https://aip.scitation.org/action/captchaChallenge?redirectUrl=https%3A%2F%2Faip.scitation.org%2Fdoi%2F10.1063%2F1.459752
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