Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 8 of 8 for “"AUG-cc-pVDZ"”.
-
Explicitly correlated Green's function methods for calculating electron binding energies
… (IP) obtained from the NR2-F12 method and aug-cc-pVDZ basis for OAM24 is 0.033 eV compared to 0.067 eV for NR2 method and aug-cc-pVQZ basis. Hence, accurate electron binding energies can be calculated at a lower cost using NR2-F12 method. For aug-cc-pVDZ basis, the electron binding energies …
-
A theoretical study of molecular crystals
… (HF) to coupled-cluster singles and doubles (CCSD), as well as combining the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Corrections of the basis-set superposition errors (BSSE) were made to increase the accuracy, generating computed structural parameters that agreed very well with the observed …
-
Embedded-fragment studies of ice, water, and molecular cluster cations
… phases, it was found that basis sets larger than aug-cc-pVDZ are essential to predict reasonable lattice energies and bulk moduli of the ices. While the smaller aug-cc-pVDZ basis set predicts a nearly backwards lattice energy ordering among the ices Ih, II, III/IX, V, and VI, the order is largely …
-
Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
… have significantly improved the efficiency and accuracy of these methods, are also reviewed. In this work, the extension of the perturbative coupled-cluster F12 method, CCSD(T)F12, developed in our group for the treatment of high-spin open-shell molecules (J. Zhang and E. F. Valeev, J. Chem. …
-
Propriedades eletrônicas, estruturais e espectroscópicas de diazocetonas através de cálculos quânticos e estudos in silico das ligações realizadas pela molécula de amurensinina no sítio de ligação do receptor específico de N-metil-D-Aspartato (NMDA)
… métodos DFT/PBE0 6-311+G(2d,p)/vácuo e DFT/B3LYP/aug-cc-pVDZ/clorofórmio apresentaram os melhores valores de RMN 1H e 13C respectivamente. A amurensinina é uma isopavina, a qual depende do intermediário diazocetona para a sua completa síntese em uma de suas principais rotas sintéticas. Ela pode …
-
Comparison of Calculated Normal Mode Molecular Vibrations with Experimental Gas-Phase Infrared Spectroscopy
… precision. Although there are issues regarding accuracy, this can be approximated by using a scaling factor. High-resolution gas-phase FTIR spectroscopy at a resolution of 0.125 cm<sup>-1</sup> can partially resolve rovibrational transitions in the P, Q, and R bands and therefore identify …
-
Explicitly Correlated Methods for Large Molecular Systems
… The reduced-scaling explicitly correlated CCSD(T) method is used to examine the binding energies of several systems in the L7 benchmark data set of noncovalent interactions. Additionally, we discuss a massively parallel implementation of the Laplace transform perturbative triple correction …
-
An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes
Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and …