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DMol3

About: DMol3 is a research topic. Over the lifetime, 48 publications have been published within this topic receiving 17531 citations.

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TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.
Abstract: A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results The method, Dmol for short, uses fast convergent three‐dimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method The flexibility of the integration technique opens the way to use the most efficient variational basis sets A practical choice of numerical basis sets is shown with a built‐in capability to reach the LDF dissociation limit exactly Dmol includes also an efficient, exact approach for calculating the electrostatic potential Results on small molecules illustrate present accuracy and error properties of the method Computational effort for this method grows to leading order with the cube of the molecule size Except for the solution of an algebraic eigenvalue problem the method can be refined to quadratic growth for large molecules

8,673 citations

Journal ArticleDOI
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
Abstract: Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl, and C, Si, S atoms from the thermodynamic reference states are calculated at the same level of theory. It is found that the performance in predicting molecular enthalpies of formation is markedly improved for the Perdew–Burke–Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)] functional.

8,496 citations

Journal ArticleDOI
TL;DR: In this article, the conductor-like screening model (COSMO) of solvation has been implemented in the Amsterdam density functional program with maximum flexibility in mind, and four cavity definitions have been incorporated.
Abstract: The conductor-like screening model (COSMO) of solvation has been implemented in the Amsterdam density functional program with maximum flexibility in mind. Four cavity definitions have been incorporated. Several iterative schemes have been tested for solving the COSMO equations. The biconjugate gradient method proves to be both robust and memory-conserving. The interaction between the surface charges and the electron density may be calculated by integrating over either the fitted or exact density, or by calculating the molecular potential. A disk-smearing algorithm is applied in the former case to avoid singularities. Several self-consistent field/COSMO coupling schemes were examined in an attempt to reduce computational effort. A gradient-preserving algorithm for removing outlying charge has been implemented. Preliminary optimized radii are given. Applications to the benzene oxide-oxepin valence tautomerization and to glycine conformation are presented.

928 citations

Journal ArticleDOI
TL;DR: The present results have shown that the cost effectiveness in the numerical basis sets implemented in the DFT code DMol3 is superior to that in Gaussian basis sets in terms of accuracy per computational cost.
Abstract: Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol3 in comparison with Gaussian basis sets. The corrections of basis set superposition error (BSSE) are evaluated by means of counterpoise method. Two kinds of different numerical basis sets in size are examined; the size of the one is comparable to Gaussian double zeta plus polarization function basis set (DNP), and that of the other is comparable to triple zeta plus double polarization functions basis set (TNDP). We have confirmed that the magnitudes of BSSE in these numerical basis sets are comparative to or smaller than those in Gaussian basis sets whose sizes are much larger than the corresponding numerical basis sets; the BSSE corrections in DNP are less than those in the Gaussian 6-311+G(3df,2pd) basis set, and those in TNDP are comparable to those in the substantially large scale Gaussian basis set aug-cc-pVTZ. The differences in counterpoise corrected binding energies between calculated using DNP and calculated using aug-cc-pVTZ are less than 9 kJ/mol for all of the complexes studied in the present work. The present results have shown that the cost effectiveness in the numerical basis sets in DMol3 is superior to that in Gaussian basis sets in terms of accuracy per computational cost.

442 citations

Journal ArticleDOI
TL;DR: In this paper, the DMol3 COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions, and a new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries.
Abstract: The DMol3 COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions The procedure works also for three dimensionally periodic solid models with internal surfaces A new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries The calculated solvation energy is also continuous by consequence, which is useful for all calculations which involve geometry changes of the atomic framework The new method is tested with a few examples

357 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20221
20212
20201
20183
20172
20162