Local spins: Improving the treatment for single determinant wave functions

I. Mayer

doi:10.1016/j.cplett.2012.04.056

Local spins: Improving the treatment for single determinant wave functions

I. Mayer

Hungarian Academy of Sciences

Research output: Contribution to journal › Article

4 Citations (Scopus)

Abstract

The decomposition of the expectation value 〈S ²〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

Original language	English
Pages (from-to)	172-174
Number of pages	3
Journal	Chemical Physics Letters
Volume	539-540
DOIs	https://doi.org/10.1016/j.cplett.2012.04.056
Publication status	Published - Jun 29 2012

Fingerprint

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Mayer, I. (2012). Local spins: Improving the treatment for single determinant wave functions. Chemical Physics Letters, 539-540, 172-174. https://doi.org/10.1016/j.cplett.2012.04.056

@article{b55415fdf1144060bc0cbf321f279169,

title = "Local spins: Improving the treatment for single determinant wave functions",

abstract = "The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.",

author = "I. Mayer",

year = "2012",

month = jun

day = "29",

doi = "10.1016/j.cplett.2012.04.056",

language = "English",

volume = "539-540",

pages = "172--174",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Local spins

T2 - Improving the treatment for single determinant wave functions

AU - Mayer, I.

PY - 2012/6/29

Y1 - 2012/6/29

N2 - The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

AB - The decomposition of the expectation value 〈S 2〉 into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single (or single unpaired) electron. The numerical results in other cases seem not to change too much.

UR - http://www.scopus.com/inward/record.url?scp=84862668766&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84862668766&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.04.056

DO - 10.1016/j.cplett.2012.04.056

M3 - Article

AN - SCOPUS:84862668766

VL - 539-540

SP - 172

EP - 174

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

Access to Document

10.1016/j.cplett.2012.04.056