scholarly journals Analytical infrared intensities for periodic systems with local basis sets

2008 ◽  
Vol 77 (16) ◽  
Author(s):  
Artur F. Izmaylov ◽  
Gustavo E. Scuseria
Keyword(s):  
Basis Sets ◽  
Periodic Systems ◽  
Local Basis ◽  
Infrared Intensities ◽  
Local Basis Sets

Density functional calculations of Ge(105): Local basis sets andO(N)methods

2007 ◽  
Vol 76 (11) ◽  
Author(s):  
T. Miyazaki ◽  
D. R. Bowler ◽  
R. Choudhury ◽  
M. J. Gillan
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets ◽  
Local Basis ◽  
Local Basis Sets

On the use of local basis sets for localized molecular orbitals

1980 ◽  
Vol 57 (2) ◽  
pp. 169-178 ◽  
Author(s):  
Hermann Stoll ◽  
Gerhard Wagenblast ◽  
Heinzwerner Preuβ
Keyword(s):  
Molecular Orbitals ◽  
Basis Sets ◽  
Localized Molecular Orbitals ◽  
Local Basis ◽  
Local Basis Sets

scholarly journals Highly accurate local basis sets for large-scale DFT calculations in conquest

2019 ◽  
Vol 58 (10) ◽  
pp. 100503 ◽  
Author(s):  
David R. Bowler ◽  
Jack S. Baker ◽  
Jack T. L. Poulton ◽  
Shereif Y. Mujahed ◽  
Jianbo Lin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Large Scale ◽  
Basis Sets ◽  
Local Basis ◽  
Local Basis Sets

scholarly journals Vibrational Spectroscopic and Computational Analysis of 5-chloro-2-hydroxy Acetophenone

2020 ◽  
Vol 8 (4S4) ◽  
pp. 254-259
Keyword(s):  
Density Functional ◽  
Computational Analysis ◽  
Energy Gap ◽  
Molecular System ◽  
Basis Sets ◽  
Geometrical Parameters ◽  
Lumo Energy ◽  
Functional Theory ◽  
Infrared Intensities ◽  
Homo Lumo

Fourier Transfer infrared and Raman spectra in the range of 4000-400 cm-1 and 3500-50 cm-1 were recorded to study the vibrational spectra of 5-chloro-2-hydroxyacetophenone (CHAP). Using density functional theory (DFT/B3LYP) with 6-31+G(d,p) and 6-311++G(d,p) basis sets the various geometrical parameters such as Raman activities, infrared intensities and optimum frequencies were calculated. The HOMO-LUMO energy gap has been computed which confirms the charge transfer of the molecular system. Mulliken’s atomic charges associated with each atom and thermodynamic parameters have also been reported with the same level of DFT.

Influence of basis sets and electron correlation on theoretically predicted infrared intensities

1989 ◽  
Vol 93 (11) ◽  
pp. 4495-4502 ◽  
Author(s):  
Michael D. Miller ◽  
Frank Jensen ◽  
O. L. Chapman ◽  
K. N. Houk
Keyword(s):  
Electron Correlation ◽  
Basis Sets ◽  
Infrared Intensities
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