An investigation of the BSSE effect on the evaluation of Ab Initio interaction energies for cisplatin-water complexes

Journal of the Brazilian Chemical Society

Juliana Fedoce Lopes²  Willian R. Rocha²  Hélio F. Dos Santos¹  Wagner B. De Almeida² 

[1] ,Universidade Federal de Minas Gerais Departamento de Química - ICEx Laboratório de Química Computacional e Modelagem Molecular-LQC-MMMinas Gerais MG ,Brasil

关键词: BSSE;    cisplatin-water;    interaction energy;    ECP;    ab initio;   

DOI  :  10.1590/S0103-50532010000500017

来源: SciELO

【 摘 要 】

In this article the role played by the effective core potential (Pt atom) on the evaluation of basis set superposition error (BSSE) and interaction energies for the complex between cisplatin ([Pt(NH3)2Cl2]) and water was investigated. Eight distinct spatial monomer orientations in the cisplatin-water complex were considered with the counterpoise procedure being employed to calculate the BSSE. The BSSE effect on potential energy curves, required for the determination of Lennard-Jones parameters, is also discussed. The calculations were performed at the HF, DFT (BLYP, B3LYP, BP86, PBE, PW91 functional) and MP2 level with Pople's split valence and Dunning's correlated consistent basis sets.

【 授权许可】

CC BY   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License