Search results for "CCS"
showing 10 items of 54 documents
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
2019
Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimat…
CasuHal : HAL Open Access Repository Users Group
2018
CasuHal is a team of volunteers, gathered into a non-profit organisation. Its purpose is to foster exchanges and communication among its 270+ members, to help them understand and take ownership of the HAL platform, and to propose the functional developments needed for a full institutional use.
From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
2011
It is shown that a linear correlation exists between nuclear shielding constants for nine small inorganic and organic molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6 and C6H6) calculated with 47 methods (42 DFT methods, RHF, MP2, SOPPA, SOPPA(CCSD), CCSD(T)) and the aug‐cc‐pVTZ‐J basis set and corresponding complete basis set results, estimated from calculations with the family of polarization‐consistent pcS‐n basis sets. This implies that the remaining basis set error of the aug‐cc‐pVTZ‐J basis set is very similar in DFT and CCSD(T) calculations. As the aug‐cc‐pVTZ‐J basis set is significantly smaller, CCSD(T)/aug‐cc‐pVTZ‐J calculations allow in combination with affordable DFT/pcS‐n com…
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
2013
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach o…
Co-evolution between streaming and live music leads a way to the sustainable growth of music industry : Lessons from the US experiences
2017
While digitization of music, particularly streaming services, has gained increasing popularity, it has also led to a steady decline in the revenues of recorded music industry. This is causing strong concern regarding a potential collapse of the music industry comparable to other print media industries such as newspaper and book publishing. However, recent changes in the music industry initiated by a resurgence of the live music industry are giving rise to some expectations for the survival and growth of the music industry. The parallel paths of increasing popularity of streaming services and a resurgence of live music suggest that these two dynamics are working together in a co-evolutionary…
Magnetic Resonance Venography of chronic cerebrospinal venous insufficiency in patients with associated multiple sclerosis
2011
Background: Multiple sclerosis (MS) is a chronic disease with not well understood etiology. Recently, a possible association of MS with compromised venous outflow from the brain and spinal cord has been studied (chronic cerebrospinal venous insufficiency – CCSVI). Angioplasties of internal jugular veins (IJV) and azygous vein (AV) have given promising results, with improvements in patients’ clinical status. Material/Methods: 830 patients with clinically defined MS were scanned from the level of sigmoid sinuses to the junction with brachiocephalic veins, as well as at the level of AV. T2-weighted, 2D TOF and FIESTA sequences were used. Results: The examination revealed a slower blood flow in…
TEACHER IN CITIZENSHIP EDUCATION LEARNING PROCESS
2018
The recent reforms in the Latvian general education curriculum along with a school network reorganization have brought new attention to the issues related to a teacher education and the level of professionalism in everyday teaching work. Soviet-era education and work experience in diverse political and education systems (under the Soviet rule and after the restoration of independence) are factors that should be taken into account when analyzing the teacher in the citizenship education learning process. For the needs of this Paper, the authors used the data of the IEA ICCS 2016 (International Association for the Evaluation of Educational Achievement International Civic and Citizenship Study…
Toward a Mature Science of Consciousness
2018
In \textit{Being No One}, Thomas \citet{Metzinger2003being} introduces an approach to the scientific study of consciousness that draws on theories and results from different disciplines, targeted at multiple levels of analysis. Descriptions and assumptions formulated at, for instance, the phenomenological, representationalist, and neurobiological levels of analysis provide different perspectives on the same phenomenon, which can ultimately yield necessary and sufficient conditions for applying the concept of phenomenal representation. In this way, the ``method of interdisciplinary constraint satisfaction (MICS)'' (as it has been called by Josh Weisberg, \citeyear{Weisberg2005consciousness})…
Targeting HSP90 with the small molecule inhibitor AUY922 (luminespib) as a treatment strategy against hepatocellular carcinoma
2018
Hepatocellular carcinoma (HCC) is a highly malignant tumor that responds very poorly to existing therapies, most probably due to its extraordinary inter- and intra-tumor molecular heterogeneity. The modest therapeutic response to molecular targeted agents underlines the need for new therapeutic approaches for HCC. In our study, we took advantage of well-characterized human HCC cell lines, differing in transcriptomic subtypes, DNA mutation and amplification alterations, reflecting the heterogeneity of primary HCCs, to provide a preclinical evaluation of the specific heat shock protein 90 (HSP90) inhibitor AUY922 (luminespib). Indeed, HSP90 is highly expressed in different tumor types, but it…