scholarly journals Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

2004 ◽  
Vol 111 (1) ◽  
pp. 56-56 ◽  
Author(s):  
M. Swart ◽  
J.G. Snijders
Keyword(s):  
Basis Set ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Relativistic Corrections ◽  
Correlation Potential ◽  
Core Electrons

Computational study of polarizability anisotropies

2018 ◽  
Vol 96 (10) ◽  
pp. 934-938
Author(s):  
Delano P. Chong
Keyword(s):  
Small Molecules ◽  
Density Functional ◽  
Computational Study ◽  
Chem Phys ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Correlation Potential ◽  
Definition Of

The dipole polarizabilities (α) and polarizability anisotropies (Δα) of over 20 molecules are calculated to search for negative Δα. The geometry of each molecule is first optimized at the level of CCSD(T)/cc-pVQZ. Then, the α tensors are computed both with CCSD(T)/daug-cc-pVTZ in Gaussian 09 and with the exchange-correlation potential Vxc known as SAOP in the Amsterdam density functional theory program called ADF and a large basis set called QZ3P-3DIFFUSE. In addition to the popular formula of the ΔαRaman connected with Raman spectroscopy, we also present values of an alternative definition of the polarizability anisotropy ΔαKerr connected with Kerr spectroscopy, recently proposed by Kampfrath and colleagues (2018. Chem. Phys. Lett. 692: 319). On one hand, the signs of many ΔαRaman are undetermined; on the other hand, we obtain negative ΔαKerr for more than one-half of the small molecules studied. Of the 24 molecules studied, 18 have negative ΔαKerr.

scholarly journals Effect of exchange–correlation potential on the plasmon dispersions in a doped symmetrical double quantum well

2007 ◽  
Vol 244 (2) ◽  
pp. 635-641 ◽  
Author(s):  
E. Şenadım Tüzemen ◽  
A. Turkoglu ◽  
Y. Ergun ◽  
I. Sokmen ◽  
B. Tanatar
Keyword(s):  
Quantum Well ◽  
Double Quantum ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Double Quantum Well ◽  
Correlation Potential
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