%0 Journal Article %1 doi:10.1021/cr200137a %A Szalay, Péter G. %A Müller, Thomas %A Gidofalvi, Gergely %A Lischka, Hans %A Shepard, Ron %D 2012 %J Chemical Reviews %K chemistry computation configuration interaction mcscf parallel programming quantum review software theory %N 1 %P 108-181 %R 10.1021/cr200137a %T Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications %U http://pubs.acs.org/doi/abs/10.1021/cr200137a %V 112 %X A review of new developments in configuration interaction and MC-SCF methodologies. Section titles are: CI Method; MC-SCF Method; new multi-reference approaches; basis extrapolation and R12 methods; analytic gradients of multi-reference methods; non-adiabatic coupling for multi-reference wave functions; relativistic effects and spin-orbit interaction; parallel computing; overview of the application fields of various MR methods; applications in detail --- energy gradients, excited states, and non-adiabatic coupling; applications in detail --- non-adiabatic dynamics; role of the molecular orbital basis; summary and conclusions.

@article{doi:10.1021/cr200137a, abstract = {A review of new developments in configuration interaction and MC-SCF methodologies. Section titles are: CI Method; MC-SCF Method; new multi-reference approaches; basis extrapolation and R12 methods; analytic gradients of multi-reference methods; non-adiabatic coupling for multi-reference wave functions; relativistic effects and spin-orbit interaction; parallel computing; overview of the application fields of various MR methods; applications in detail --- energy gradients, excited states, and non-adiabatic coupling; applications in detail --- non-adiabatic dynamics; role of the molecular orbital basis; summary and conclusions.}, added-at = {2012-02-08T05:02:28.000+0100}, author = {Szalay, Péter G. and Müller, Thomas and Gidofalvi, Gergely and Lischka, Hans and Shepard, Ron}, biburl = {https://www.bibsonomy.org/bibtex/2488b93a92bedde7e7620bf8399a64f0e/drmatusek}, doi = {10.1021/cr200137a}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr200137a}, interhash = {351b4f473678bcfa6bc7f3d07e0534b8}, intrahash = {488b93a92bedde7e7620bf8399a64f0e}, journal = {Chemical Reviews}, keywords = {chemistry computation configuration interaction mcscf parallel programming quantum review software theory}, month = {January}, number = 1, pages = {108-181}, timestamp = {2012-11-28T20:28:55.000+0100}, title = {Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications}, url = {http://pubs.acs.org/doi/abs/10.1021/cr200137a}, volume = 112, year = 2012 }