Toward linear scaling: Locality of potential energy surface coupling in valence coordinates. Issue 20 (28th April 2014)

• Record Type: Journal Article
• Authors: Richter, Falk; Carbonniere, Philippe; Pouchan, Claude; Hernández‐Laguna, Alfonso; Sainz‐Díaz, Claro Ignacio
• Is Part Of: International journal of quantum chemistry. Volume 114:Issue 20(2014:Oct. 15)
• Page Start: 1401
• Page End: 1411
• Publication Date: 2014-04-28
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24694
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>We investigate the possible locality of potential energy surface (PES) coupling in curvilinear internal valence coordinates using pure electronic energy as well as vibrational energy guided definitions of PES coupling range on the example of the floppy but‐enal and the semirigid but‐dienol molecule C₄OH₆. We propose ways to exploit found coupling range limits for efficient PES generation leading to significant computational savings. The generation of the 27 dimensional PESs using vibrationally guided convergence criteria within an adaptive PES generation method (AGAPES) at B3LYP quality is reported as well with a detailed error‐gain analysis. © 2014 Wiley Periodicals, Inc.</p> </abstract>