Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Dimitrios G, Liakos"'
Autor:
Yang, Guo, Christoph, Riplinger, Dimitrios G, Liakos, Ute, Becker, Masaaki, Saitow, Frank, Neese
Publikováno v:
The Journal of chemical physics. 152(2)
The coupled cluster method with single-, double-, and perturbative triple excitations [CCSD(T)] is considered to be one of the most reliable quantum chemistry theories. However, the steep scaling of CCSD(T) has limited its application to small or med
Publikováno v:
The journal of physical chemistry. A. 124(1)
In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) on a large benchmark data set. To this end, we use the recently published
Publikováno v:
The Journal of Chemical Physics. 152:024116
The coupled cluster method with single-, double-, and perturbative triple excitations [CCSD(T)] is considered to be one of the most reliable quantum chemistry theories. However, the steep scaling of CCSD(T) has limited its application to small or med
Autor:
Christoph Riplinger, Dimitrios G. Liakos, Ute Becker, Yang Guo, Luigi Cavallo, Yury Minenkov, Frank Neese
Publikováno v:
The Journal of chemical physics. 148(1)
In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical appro
Autor:
Dimitrios G. Liakos, Frank Neese
Publikováno v:
Journal of Chemical Theory and Computation. 11:2137-2143
In this study the question of what is the last unbranched alkane that prefers a linear conformation over a folded one is revisited from a theoretical point of view. Geometries have been optimized carefully using the most accurate theoretical approach
Publikováno v:
Journal of Chemical Theory and Computation. 11:1525-1539
The domain based local pair natural orbital coupled cluster method with single-, double-, and perturbative triple excitations (DLPNO–CCSD(T)) is an efficient quantum chemical method that allows for coupled cluster calculations on molecules with hun
Publikováno v:
Journal of Organometallic Chemistry. 766:67-72
A number of molybdenum and tungsten bimetallic compounds with carbonyl and phosphine ligands are investigated, using theoretical methods, with respect to their ability to bind molecular hydrogen in a Kubas type coordination. Some are found to give no
Publikováno v:
Chemical Physics Letters. 583:18-22
A new type of Kubas nonclassical molecular hydrogen complex involving two metallic centers is predicted by extensive DFT calculations, using five accurate functionals. The interaction consists of a four centre bond involving two metal atoms and the H
Publikováno v:
Molecular Physics. 111:2653-2662
Various ways of reaching the complete basis set limit at the second-order Moller–Plesset perturbation theory (MP2) level are compared with respect to their cost-to-accuracy ratio. These include: (1) traditional MP2 calculations with correlation con
Autor:
Frank Neese, Dimitrios G. Liakos
Publikováno v:
The Journal of Physical Chemistry A. 116:4801-4816
It is well-known that the basis set limit is difficult to reach in correlated post Hartree-Fock ab initio calculations. One possible route forward is to employ basis set extrapolation schemes. In order to avoid prohibitively expensive calculations, t