Amsterdam density function calculation

ADF (we tested Version 1999.02) stands for Amsterdam density functional. This is a DFT program with several notable features, including the use of a STO basis set and the ability to perform relativistic DFT calculations. Both LDA and... 

Johnson, B. G., 1995, Development, Implementation and Applications of Efficient Methodologies for Density Functional Calculations in Modem Density Functional Theory -A Tool for Chemistry, Seminario, J. M., Politzer, P. (eds.), Elsevier, Amsterdam. 

Malkin, V. G., O. L. Malkina, L. A. Eriksson, and D. S. Salahub. 1995. The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory in Theoretical and Computational Chemistry, vol. 1, Density Functional Calculations, P. Polotzer and J. M. Seminario, eds., Amsterdam, Elsevier. 

Ludena EV, Kryachko ES, Koga T, Ldpez-Boada R, Hinze J, Maldonado J, Valderrama E (1995) In Seminario JM, Politzer P (eds) Theoretical and computational chemistry density functional calculations. Elsevier, Amsterdam, p 75... 

There has been much recent progress in the application of density functional theory (DFT) to the calculation of shift tensors, and several methods are presently available. The sum-over-state (SOS) DFT method developed by Malkin et al. (70) does not explicitly include the current density, but it has been parametrized to improve numerical accuracy. Ziegler and coworkers have described a GIAO-DFT method (71) that is available as part of the Amsterdam density functional package (72). An alternate method developed by Cheeseman and co-workers (73) is implemented in Gaussian 94 (74). 

The calculation of NMR shielding tensors based on DFT and the GIAO approach has been implemented into the Amsterdam Density Functional code ADF (27,25-27). The non-relativistic as well as scalar relativistic (Pauli) implementations are the work of Schreckenbach and Ziegler (5-7) whereas the spin-orbit (Pauli) and ZORA NMR approaches were implemented by Wolff et al. (9,10). For the mathematical and technical details, the reader is referred to the literature. 

The potential energy surfaces for the SN2 reactions at carbon, silicon, and phosphorus have been calculated using the Amsterdam Density Functional method with the... 

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. 

The DFT calculations reported in this work have been carried out using the Amsterdam Density Functional program package, ADF2007.01 [1,40, 76]. The local density approximation (LDA) characterized by the Vosko- Willk-Nusair (VWN)... 

Valence bond (VB) theory may be used as an alternative to molecular orbital (MO) theory for computational organotin studies. Most MO calculations of organotin systems use Gaussian, GAMESS, or Amsterdam density functional (ADE) program suites. A variety of VB methods exist, and although VB wavefunctions are more difficult to calculate, some VB methods can also be implemented in these programs. ... 

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. 

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 LFDET formalism has been implemented with the aid of the Amsterdam density-functional (ADE) package [41] that allows one to define precisely orbital occupation and thus to calculate all energies needed. Diverse exchange-correlation functionals have been used and tested. Numerical details are given elsewhere [3-6] (see also Applications ). 

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. 

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