Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model

2005 ◽  
Vol 123 (14) ◽  
pp. 144117 ◽  
Author(s):  
Luca Frediani ◽  
Hans Ågren ◽  
Lara Ferrighi ◽  
Kenneth Ruud
Keyword(s):  
Harmonic Generation ◽  
Continuum Model ◽  
Second Harmonic ◽  
Polarizable Continuum Model ◽  
Consistent Field ◽  
Self Consistent ◽  
Solvated Molecules ◽  
Self Consistent Field ◽  
Quadratic Response ◽  
Polarizable Continuum

Quadratic response functions for a multiconfigurational self‐consistent field wave function

1992 ◽  
Vol 97 (2) ◽  
pp. 1174-1190 ◽  
Author(s):  
Hinne Hettema ◽  
Hans Jo/rgen Aa. Jensen ◽  
Poul Jo/rgensen ◽  
Jeppe Olsen
Keyword(s):  
Wave Function ◽  
Response Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quadratic Response ◽  
Field Wave

scholarly journals Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation

2017 ◽  
Vol 19 (1) ◽  
pp. 366-379 ◽  
Author(s):  
Roberto Di Remigio ◽  
Maarten T. P. Beerepoot ◽  
Yann Cornaton ◽  
Magnus Ringholm ◽  
Arnfinn Hykkerud Steindal ◽  
...  
Keyword(s):  
Cross Sections ◽  
Arbitrary Order ◽  
Polarizable Continuum Model ◽  
Response Functions ◽  
Response Theory ◽  
Consistent Field ◽  
Field Response ◽  
Self Consistent Field ◽  
Polarizable Continuum ◽  
Theory Framework

We present the first derivation and implementation of an open-ended SCF response theory framework including solvent effects to derive expressions for arbitrary order response functions and their residues, essential for evaluating multiphoton absorption cross sections.

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