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 | |
| Publication status | Published - Jun 29 2012 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
Cite this
Local spins : Improving the treatment for single determinant wave functions. / Mayer, I.
In: Chemical Physics Letters, Vol. 539-540, 29.06.2012, p. 172-174.Research output: Contribution to journal › Article
}
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.
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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 -