Abstract
Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.
Original language | English (US) |
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Pages (from-to) | 133-136 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 79 |
Issue number | 1 |
DOIs | |
State | Published - 1981 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry