Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

1995 ◽  
Vol 99 (46) ◽  
pp. 16883-16902 ◽  
Author(s):  
F. J. Devlin ◽  
J. W. Finley ◽  
P. J. Stephens ◽  
M. J. Frisch
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Force Fields ◽  
Density Functionals ◽  
Circular Dichroism Spectra ◽  
Vibrational Absorption ◽  
Circular Dichroïsm

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals

1995 ◽  
Vol 99 (41) ◽  
pp. 14918-14922 ◽  
Author(s):  
K. L. Bak ◽  
F. J. Devlin ◽  
C. S. Ashvar ◽  
P. R. Taylor ◽  
M. J. Frisch ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroism Spectra ◽  
Gauge Invariant ◽  
Atomic Orbitals ◽  
Circular Dichroïsm
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