Poisson-transformed density fitting in relativistic four-component Dirac–Kohn–Sham theory

2008 ◽  
Vol 128 (12) ◽  
pp. 124108 ◽  
Author(s):  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Antonio Sgamellotti ◽  
Harry M. Quiney
Keyword(s):  
Density Fitting ◽  
Fitting In

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

2009 ◽  
Vol 87 (7) ◽  
pp. 790-797 ◽  
Author(s):  
Cory C. Pye ◽  
Tom Ziegler ◽  
Erik van Lenthe ◽  
Jaap N. Louwen
Keyword(s):  
Density Functional ◽  
Binary Solvent ◽  
Liquid Equilibrium ◽  
Functional Program ◽  
Screening Model ◽  
Density Fitting ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Fitting In ◽  
Amsterdam Density Functional

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.

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