Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order

Autor:	Roland Tóbiás, Péter Árendás, Attila G. Császár
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 18:1788-1798
ISSN:	1549-9626 1549-9618
Popis:	Following the full realization of the importance of noncovalent interactions, finding and characterizing stationary points (SP), of various order, for weakly bound oligomers have become important tasks for computational chemists. An efficient algorithm and an associated computer code, called oligoCGO, are described, facilitating constrained geometry optimization of oligomers of arbitrary structure and complexity and normal-mode vibrational analysis at nonstationary geometries. To minimize the adverse effects of nonzero forces on harmonic vibrational analyses at constrained stationary points (cSP), two residual gradient correction (RGC) schemes are proposed. RGC
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::703b29f1e251dc192989b02629616f6a https://doi.org/10.1021/acs.jctc.1c01148 Zobrazit plný text záznamu