Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls

1995 ◽  
Vol 99 (29) ◽  
pp. 11417-11423 ◽  
Author(s):  
Attila Berces ◽  
Tom Ziegler
Keyword(s):  
Density Functional ◽  
Vibrational Frequencies ◽  
Exchange Correlation ◽  
Iron Carbonyls ◽  
Density Functional Methods ◽  
Nickel Chromium ◽  
Functional Methods

scholarly journals Nonlocal exchange correlation in screened-exchange density functional methods

2007 ◽  
Vol 76 (24) ◽  
Author(s):  
Byounghak Lee ◽  
Lin-Wang Wang ◽  
Catalin D. Spataru ◽  
Steven G. Louie
Keyword(s):  
Density Functional ◽  
Exchange Correlation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Screened Exchange

Study of structures, energies and vibrational frequencies of (O2)n+ (n=2–5) clusters by GGA and meta-GGA density functional methods

2015 ◽  
Vol 1056 ◽  
pp. 24-36 ◽  
Author(s):  
Govinda Prasad Khanal ◽  
Rajendra Parajuli ◽  
Elangannan Arunan ◽  
Shinichi Yamabe ◽  
Kenzo Hiraoka ◽  
...  
Keyword(s):  
Density Functional ◽  
Vibrational Frequencies ◽  
Density Functional Methods ◽  
Functional Methods
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