Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization

2009 ◽  
Vol 6 (1) ◽  
pp. 155-167 ◽  
Author(s):  
Ali Sebetci ◽  
Gregory J. O. Beran
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spatially Homogeneous ◽  
Force Field Parametrization

Force Field Parametrization for Gadolinium Complexes Based on ab Initio Potential Energy Surface Calculations

2000 ◽  
Vol 104 (15) ◽  
pp. 3421-3429 ◽  
Author(s):  
Alessandra Villa ◽  
Ugo Cosentino ◽  
Demetrio Pitea ◽  
Giorgio Moro ◽  
Alessandro Maiocchi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Ab Initio ◽  
Energy Surface ◽  
Gadolinium Complexes ◽  
Force Field Parametrization

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities
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