A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method

2001 ◽  
Vol 115 (17) ◽  
pp. 7843-7851 ◽  
Author(s):  
Tina D. Poulsen ◽  
Peter R. Ogilby ◽  
Kurt V. Mikkelsen
Keyword(s):  
Optical Properties ◽  
Molecular Mechanics ◽  
Nonlinear Optical ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Method ◽  
Response Method

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations
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