As described in the main text the force-field parameterization has been performed using the tier-2 basis set, 1 as implemented in the FHI-AIMS suite of programs, 2 with tight convergence settings. This basis set is known to introduce minor basis set superposition errors (BSSE) in dimer calculations. 3, 4 In order to estimate the BSSE in the present case, we have performed counterpoise (CP) 5, 6...

Low Global Self-Esteem (GSE) is a well-established risk factor for eating disorders. Whilst GSE may be defined as an overall evaluation of oneself, evidence suggests that self-esteem is a multidimensional construct involving the evaluation of specific facets of oneself. It is proposed that a Specific Self-Esteem will have stronger associations with a relevant behaviour than GSE. One example of ...

Accurate ab initio calculations including basis set limit (BSL) extrapolations, removal of intramolecular basis set superposition error (BSSE), solvent effect corrections, and thermal effects have been carried out to compare the structure and the anomeric and exo-anomeric effect in 2-methoxytetrahydropyran and 2-methoxythiane. The effect of intramolecular BSSE on the energetics was outlined for...

Basis set superposition error (BSSE) is a significant contributor to errors in quantum-based energy functions, especially for large chemical systems with many molecular contacts such as folded proteins and protein-ligand complexes. While the counterpoise method has become a standard procedure for correcting intermolecular BSSE, most current approaches to correcting intramolecular BSSE are simpl...

The Chemical Hamiltonian Approach ~CHA! versions of the Roothaan and Kohn–Sham equations, labeled CHA/F and CHA/DFT, respectively, have been used to obtain the basis set superposition error ~BSSE!-corrected first-order electron density of the hydrogen fluoride dimer with several basis sets. We have analyzed the effect of BSSE in terms of the electronic relaxation, i.e., the redistribution of th...

The basis set superposition error-corrected first-order electron densities of several hydrogen bonded complexes of increasing molecular size have been obtained with the Hartree–Fock and density-functional theory versions of the chemical Hamiltonian approach ~CHA! methodology. A detailed analysis of the local basis set superposition error ~BSSE! effects has been carried out by comparing the unco...

No presente artigo o efeito do pseudopotencial de caroço (ECP) para o átomo de platina no erro de sobreposição de base (BSSE) foi avaliado para as energias de interação entre o complexo cisplatina ([Pt(NH 3 ) 2 Cl 2 ]) e água. Oito orientações espaciais distintas para os monômeros cisplatina-água foram consideradas na determinação do BSSE utilizando o procedimento padrão “counterpoise”. O BSSE ...

A comparative study of geometrical parameters is performed on the complexes HF–HF, H2O–H2O, and HF–H2O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, a posteriori (counterpoise, CP) and a priori (Chemical Hamiltonian Approach, CHA) BSSE-corrected potential energy surfaces. The calculation of eq...

Mo/ ller–Plesset ~MP2! and Becke-3-Lee-Yang-Parr ~B3LYP! calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X and X hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error ~BSSE! in all the complexes ~1–5!, using the full counte...

An efficient protocol is presented to compensate for the basis set superposition error (BSSE) in DFT molecular dynamics (MD) simulations using localized Gaussian basis sets. We propose a classical correction term that can be added a posteriori to account for BSSE. It is tested to what extension this term will improve radial distribution functions (RDFs). The proposed term is pairwise between ce...