Software Amsterdam Density Functional

In the present study, we aim to analyze Raman and valence X-ray photoelectron spectra of chitosan film with Kr+ ion beam irradiation. We performed quantum chemical calculations to simulate the experimental Raman and valence X-ray photoelectron spectra (XPS) of the Kr+ ion-irradiated film at B3LYP/6-31G(d, p) level by GAUSSIAN 09 software [5] and with the statistical average of orbital potential (SAOP) method [6] of Amsterdam density functional (ADF) program [7], respectively. 

The calculation of the has been implemented at different levels of theory in several computer codes of widespread use. The HFF, APT and AAP tensors, as derivatives of energies and wave functions with respect to the proper perturbations, can be evaluated using either numerically (finite differences of gradients) or directly, analytically. Software packages that are capable of VCD spectra calculations are available commercially. Here, we present, in alphabetical order, the most popular software packages implementing analytical derivatives in the calculations of the HHF, APT and AAP tensors (a) Amsterdam Density Functional, ADF [103] (b) CADPAC [104] (c) DALTON [105] and (d) GAUSSIAN, G03, G09 release [106, 107]. 

The Amsterdam Density Functional package (ADF) is software for first-principles electronic structure calculations (quantum chemistry). ADF is often used in the research areas of catalysis, inorganic and heavy-element chemistry, biochemistry, and various types of spectroscopy. ADF is based on density functional theory (DFT) (see Chapter 2.39), which has dominated quantum chemistry applications since the early 1990s. DFT gives superior accuracy to Hartree-Fock theory and semi-empirical approaches, especially for transition-metal compounds. In contrast to conventional correlated post-Hartree-Fock methods, it enables accurate treatment of systems with several hundreds of atoms (or several thousands with QM/MM)." ... 

We will start with a description of FDE and its ability to generate diabats and to compute Hamiltonian matrix elements—the EDE-ET method (ET stands for Electron Transfer). In the subsequent section, we will present specific examples of FDE-ET computations to provide the reader with a comprehensive view of the performance and applicability of FDE-ET. After FDE has been treated, four additional methods to generate diabatic states are presented in order of accuracy CDFT, EODFT, AOM, and Pathways. In order to output a comprehensive presentation, we also describe those methods in which wavefunctions methods can be used, in particular GMH and other adiabatic-to-diabatic diabatization methods. Finally, we provide the reader with a protocol for running FDE-ET calculations with the only available implementation of the method in the Amsterdam Density Functional software [51]. In closing, we outline our concluding remarks and our vision of what the future holds for the field of computational chemistry applyed to electron transfer. 

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