| 1. |
- Manni, Giovanni Li, et al.
(författare)
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
- 2023
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 19:20, s. 6933-6991
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Tidskriftsartikel (refereegranskat)abstract
- The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
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| 2. |
- Aquilante, Francesco, et al.
(författare)
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Molcas 8 : New capabilities for multiconfigurational quantum chemical calculations across the periodic table
- 2016
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Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 37:5, s. 506-541
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Tidskriftsartikel (refereegranskat)abstract
- In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.
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| 3. |
- Rivalta, F., et al.
(författare)
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Effect of scanning strategy in the l‐pbf process of 18ni300 maraging steel
- 2021
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Ingår i: Metals. - : MDPI. - 2075-4701. ; 11:5
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Tidskriftsartikel (refereegranskat)abstract
- Maraging steels are good candidates for the laser powder bed fusion process (L‐PBF), also known as Selective Laser Melting, due to excellent weldability and resistance to quench cracking. Powders physical and chemical characteristics dominate the final microstructure and properties of the printed parts, that are also heavily influenced by the process parameters. In this study, the effects of the scanning strategies on dimensions, average surface roughness, density and material hardness were evaluated, keeping the powder type and the volumetric energy density (Andrew number) constant. The effects of the scanning strategy on these properties are far less understood than on other important ones, like residual stresses and distortion, strongly affected by the scanning strategy. In this study, parallel stripes, chessboard and hexagonal pattern strategies were studied, keeping the Andrew number constant but varying the interlayer rotation. In general, the hexagonal strategy underperformed compared to the chessboard and the stripes ones.
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