نتایج جستجو برای: f12
تعداد نتایج: 1140 فیلتر نتایج به سال:
We have optimized the lowest energy structures and calculated interaction energies for the H(2)O-H(2)O, H(2)O-H(2)S, H(2)O-NH(3), and H(2)O-PH(3) dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CC...
Vaccinia virus (VACV) utilizes microtubule-mediated trafficking at several stages of its life cycle, of which virus egress is the most intensely studied. During egress VACV proteins A36, F12 and E2 are involved in kinesin-1 interactions; however, the roles of these proteins remain poorly understood. A36 forms a direct link between virions and kinesin-1, yet in its absence VACV egress still occu...
Through the study of the C3(X1Σg (+)) (1)Σg (+)) + He((1)S) astrophysical relevant system using standard (CCSD(T)) and explicitly correlated (CCSD(T)-F12) coupled cluster approaches, we show that the CCSD(T)-F12/aug-cc-pVTZ level represents a good compromise between accuracy and low computational cost for the generation of multi-dimensional potential energy surfaces (PESs) over both intra- and ...
An empirically scaled version of the explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory (MP2-F12) is introduced. The scaling eliminates need for many most costly terms while reproducing unscaled interaction energy a high degree accuracy. method requires single, basis set dependent factor that determined by fitting test molecules. We present factors cc-pVXZ-F...
Vaccinia virus (VACV) uses microtubules for export of virions to the cell surface and this process requires the viral protein F12. Here we show that F12 has structural similarity to kinesin light chain (KLC), a subunit of the kinesin-1 motor that binds cargo. F12 and KLC share similar size, pI, hydropathy and cargo-binding tetratricopeptide repeats (TPRs). Moreover, molecular modeling of F12 TP...
Brevibacillus formosus F12(T) is a Gram-positive, spore-forming, and strictly aerobic bacterium. Here, we report the draft 6.215-Mb genome sequence of B. formosus F12(T), which will provide useful information for genomic taxonomy and phylogenomics of Bacillus-like bacteria, as well as for the functional gene mining and application of B. formosus.
In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, o...
We have investigated the effect of F12 geminals on basis set convergence harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for energetics [N. Mehta J. M. L. Martin, \textit{J. Chem. Theor. Comput.} \textbf{18}, 5978--5991 (2022)] one sees an acceleration by zeta steps, such that even cc-pVDZ-F...
In 1985 Kutzelnigg showed that a large percentage of the electron correlation energy for helium can be recovered using a single explicitly correlated basis function, chosen to fit the cusp at the correlation hole. In particular the simple wave functionW 1⁄4 ð1þ 2 r12ÞU returned more than 80% of the correlation energy. In this paper we return to Kutzelnigg’s simple ansatz and remove the conventi...
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