Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

2011 ◽  
Vol 7 (11) ◽  
pp. 3733-3742 ◽  
Author(s):  
Shuhao Wen ◽  
Gregory J. O. Beran
Keyword(s):  
Force Field ◽  
Crystal Lattice ◽  
Ab Initio ◽  
Molecular Crystal ◽  
Lattice Energies ◽  
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
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