Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

Journal of Chemical Physics

Volumn 109, Issue 1, 1998, Pages 260-266

  Cances E ^a   Mennucci, B ^b   Tomasi, J ^b  

^a UNIVERSITÉ PARIS EST   (France)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962440518     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476559     Document Type: Article

References (19)

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19. Convergence thresholds: 0.00045 a.u. for the maximum force, 0.003 a.u. for the mean force, 0.0018 a.u. for the maximum predicted displacement, and 0.0012 a.u. for the mean displacement.