Amsterdam density functional ADF

Amsterdam Density Functional (ADF), Users Guide, Release 1.1. Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, 1994. 

The calculations have been performed using the Amsterdam Density Functional (ADF) program package [17-21] with the choice of the functionals described in Ref. [10]. We used a triple zeta basis in all geometry optimizations. For the chosen examples the two-state approximation is valid though using an extended basis set the LUMO is well separated from higher excited MOs of the same symmetry. 

Theoretical Chemistry Amsterdam Density Functional (ADF) (2000) Rev. 2000.02, Vrije Univer-siteit De Boelelaan, Amsterdam... 

Since 2004, we have been using two new implementations100,114 which were developed basing on two advanced computer packages solving Kohn-Sham equations deMon2K130 and Amsterdam Density Functional (ADF)131,132. Below, the key elements of these implementations will be given. 

Both periodic slabs and finite clusters were employed in our DFT calculations. DACAPO (with the new ASE2 python interface) [21] and Amsterdam Density Functional (ADF) [22-24] packages were used for the slab and cluster calculations, respectively. Details of the calculations are presented below. 

FIGURE 8.1 Schematics of (a) Ag slab and (b) Agis cluster used in DACAPO and Amsterdam Density Functional (ADF) calculations, respectively. Numbers are shown on the Ag atoms in (b) to indicate precisely which Ag atoms are substituted with other metals in remaining figures and tables. 

FIGURE 8.5 Reaction coordinates for formation of adsorbed ethylene oxide (EO ) (a and b) and adsorbed acetaldehyde (ACE ) (c and d) formation using both DACAPO (a and c) and Amsterdam Density Functional (ADF) (b and d). The activation energies are quite similar in both methods. 

FIGURE 8.6 Reaction coordinates for ethylene oxide (EO) formation on different bimetallic Ag Mi catalysts using Amsterdam Density Functional (ADF). Only six cases are shown for clarity. 

All the calculations were carried out using the Amsterdam Density Functional (ADF) code. Version 2.3 (Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands), developed by Baerends et al. (41), which incorporates the relativistic extensions first proposed by Snijders et al. (42). The code was vectorized by Ravenek (43) and parallelized by Fonseca Guerra et al. (44), and the numerical integration scheme applied for the calculations was developed by te Velde et al. 

The Amsterdam Density Functional (ADF) method [118,119] was used for calculations of some transactinide compounds. In a modem version of the method, the Hamiltonian contains relativistic corrections already in the zeroth order and is called the zero-order regular approximation (ZORA) [120]. Recently, the spin-orbit operator was included in the ZORA Fock operator [121]. The ZORA method uses analytical basis fimctions, and gives reliable geometries and bonding descriptions. For elements with a very large SO splitting, like 114, ZORA can deviate from the 4-component DFT results due to an improper description of the pi/2 spinors [117]. Another one-component quasirelativistic scheme [122] applied to the calculations of dimers of elements 111 and 114[116,117]isa modification of the ZORA method. 

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. 

Amsterdam Density Functional (ADF) (2004) SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, Netherlands (www.scm.com)... 

It is worthwhile to note that although only Gaussian-type basis functions have so far been explained, they are not the only option in quantum chemistry caiculations. Actually, Slater-type basis functions, which reproduce the shapes of orbitais more accurately, as mentioned above, are used in, e.g., the Amsterdam Density Functional (ADF) program, in which numerical integral calculations are carried out with Slater-type functions. 

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]. 

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