Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
Zdetsis and Stefan Grimme, High Level Ab Initio Calculations
of the Optical Gap of Small Silicon Quantum Dots, Phys.
We used this method together with state-of-the-art ab initio calculations
of the pair potential to obtain good agreement with experimental data in a wide range of temperatures (22).
This view is supported by the energetics of the different configurations- The semiempirical PM3 and ab initio calculations
also provide an estimate of the total energy of the four structural phases, which is the net result of electronic kinetic energies and the interactions between all electrons and atomic cores in the system.
HF/3-21G* ab initio calculations
on methoxy-substituted bithiophenes.
The optimized geometries, conformational stabilities, infrared intensities, Raman Activities, depolarization ratios and vibrational wave number have been obtained from MP2/6-31G(d) ab initio calculations
Ab Initio calculations
were performed al the CASPT2 level of theory (CAS(4,4)), using Dunning's augmented basis Sets (spdf for Ne and N, and spd for It).
The good development of this project will require the fellow to identify the target molecules by Ab Initio calculations
, to engage in organic synthesis to prepare them, and to use a wide range of material science techniques to prepare, characterize and analyze the transport properties of their SAMs.
In this direction, in order to gain insight into neoteric material, a nano quaternary ammonium haloaluminate complex was synthesized by using an equal molar ratio of a quaternary ammonium salt and aluminum chloride compounds and then was identified by different experimental methods and finally was determined stable configuration of complex via an ab initio calculations
These measurements are compared to the results of ab initio calculations
carried out using 6-31+G(d) Gaussian basis set for a restricted Hartree-Fock computation.
1,3] diagram spectra to be described below [13-15], carried out in conjunction with relativistic multiconfigurational Dirac-Fock (RMCDF) ab initio calculations
, also supports this interpretation, and provide accurate numerical estimate of the magnitude of the contribution from these effects to the lineshape.
In addition, the potential energy surface features are compared to recently reported Ab Initio calculations
for similar systems.