%0 Journal Article %1 publ9342070 %A Knowles, Peter J. %A Werner, Hans Joachim %D 1985 %J Chem. Phys. Lett. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 3 %P 259–267 %R 10.1016/0009-2614(85)80025-7 %T An efficient second-order MC SCF method for long configuration expansions %U http://dx.doi.org/10.1016/0009-2614(85)80025-7 %V 115 %X A new second-order optimisation procedure for general MC SCF wavefunctions is described. The method shows greatly improved convergence as compared to previous methods. Using a determinant-based direct CI procedure which avoids the construction of a formula tape, very long complete active space (CAS SCF) wavefunctions can be handled. Energy averages of several states can also be optimised. Sample calculations for CH₂, FeO, and the vinoxy radical CH₂CHO with up to 178916 configurations are presented. © 1985.

@article{publ9342070, abstract = {A new second-order optimisation procedure for general MC SCF wavefunctions is described. The method shows greatly improved convergence as compared to previous methods. Using a determinant-based direct CI procedure which avoids the construction of a formula tape, very long complete active space (CAS SCF) wavefunctions can be handled. Energy averages of several states can also be optimised. Sample calculations for CH₂, FeO, and the vinoxy radical CH₂CHO with up to 178916 configurations are presented. {\textcopyright} 1985.}, added-at = {2019-03-01T15:49:38.000+0100}, author = {Knowles, Peter J. and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2652226b3d67f5d1ea1e7e66681e88975/theochem}, doi = {10.1016/0009-2614(85)80025-7}, interhash = {26f0174bba7587d2ec2d92a19c61687e}, intrahash = {652226b3d67f5d1ea1e7e66681e88975}, issn = {00092614}, journal = {Chem. Phys. Lett.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 3, pages = {259–267}, timestamp = {2019-03-01T14:49:38.000+0100}, title = {{An efficient second-order MC SCF method for long configuration expansions}}, url = {http://dx.doi.org/10.1016/0009-2614(85)80025-7}, volume = 115, year = 1985 }