Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText. Kick-your-searchterm to multiple Engines kick-your-query now !>

A dictionary by aggregated review articles of nephrology, medicine and the life sciences Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

10.1021/acs.jctc.5b01148 http://scihub22266oqcxt.onion/10.1021/acs.jctc.5b01148 C4785508!4785508!26854874     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Chem+Theory+Comput 2016 ; 12 (3): 1207-19 Nephropedia Template TP {{tp|p=26854874|t=2016. Efficient and Flexible Computation of Many-Electron Wave Function Overlaps |pdf=|usr=}}{{26854874}} gab.com Text Efficient and Flexible Computation of Many-Electron Wave Function Overlaps JO: J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=26854874 #FOAvip A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented. Twit Text FOAVip Efficient and Flexible Computation of Many-Electron Wave Function Overlaps ????J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=26854874 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=26854874 #FOAvip English Wikipedia <ref>{{Cite pmid|26854874}}</ref> Efficient and Flexible Computation of Many-Electron Wave Function Overlaps #MMPMID26854874 Plasser F; Ruckenbauer M; Mai S; Oppel M; Marquetand P; González L J Chem Theory Comput 2016[Mar]; 12 (3): 1207-19 PMID26854874show ga A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented. äEfficient and Flexible Computation of Many-Electron Wave Function Over(epmc).pdf DeepDyve Pubget Overpricing