%0 Journal Article %1 publ9342608 %A Knowles, Peter J. %A Werner, Hans Joachim %D 1988 %J Chem. Phys. Lett. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 6 %P 514–522 %R 10.1016/0009-2614(88)87412-8 %T An efficient method for the evaluation of coupling coefficients in configuration interaction calculations %U http://dx.doi.org/10.1016/0009-2614(88)87412-8 %V 145 %X A new method for evaluating one-particle coupling coefficients in a general configuration interaction calculation is presented. Through repeated application and use of resolutions of the identity, two-, three- and four-body coupling coefficients and density matrices may be built in a simple and efficient way. The method is therefore of use in both multiconfiguration SCF (MC SCF) and multireference configuration interaction (MRCI) calculations. Examples show that the approach is efficient for both these applications. © 1988.

@article{publ9342608, abstract = {A new method for evaluating one-particle coupling coefficients in a general configuration interaction calculation is presented. Through repeated application and use of resolutions of the identity, two-, three- and four-body coupling coefficients and density matrices may be built in a simple and efficient way. The method is therefore of use in both multiconfiguration SCF (MC SCF) and multireference configuration interaction (MRCI) calculations. Examples show that the approach is efficient for both these applications. {\textcopyright} 1988.}, added-at = {2019-03-01T15:49:41.000+0100}, author = {Knowles, Peter J. and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/21e7e84de012663be7aa6c082225c595a/theochem}, doi = {10.1016/0009-2614(88)87412-8}, interhash = {91ed9cda9fd355dad6e5182a1b8048cf}, intrahash = {1e7e84de012663be7aa6c082225c595a}, issn = {00092614}, journal = {Chem. Phys. Lett.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 6, pages = {514–522}, timestamp = {2019-03-01T14:49:41.000+0100}, title = {{An efficient method for the evaluation of coupling coefficients in configuration interaction calculations}}, url = {http://dx.doi.org/10.1016/0009-2614(88)87412-8}, volume = 145, year = 1988 }