Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane

1993 ◽  
Vol 97 (23) ◽  
pp. 6107-6110 ◽  
Author(s):  
P. J. Stephens ◽  
K. J. Jalkanen ◽  
F. J. Devlin ◽  
C. F. Chabalowski
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Force Fields ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroism Spectra ◽  
Field Force ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
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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