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.
%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
}