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OpenMolcas: From Source Code to Insight
- Source :
- Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
- Publication Year :
- 2019
-
Abstract
- In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
- Subjects :
- Wave function
Source code
Field (physics)
Computer science
media_common.quotation_subject
Interfaces
Semiclassical physics
010402 general chemistry
0601 Biochemistry and Cell Biology
01 natural sciences
Computational science
NO
Chemical calculations
Mathematical methods
chemical calculations
electron correlation
interfaces
mathematical methods
wave function
0103 physical sciences
0307 Theoretical and Computational Chemistry
Physical and Theoretical Chemistry
Wave function, Interfaces, Chemical calculations, Mathematical methods, Electron correlation
ComputingMilieux_MISCELLANEOUS
media_common
Chemical Physics
010304 chemical physics
Basis (linear algebra)
business.industry
Density matrix renormalization group
Electron correlation
Software development
0803 Computer Software
0104 chemical sciences
Computer Science Applications
Visualization
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
business
Subjects
Details
- Language :
- English
- ISSN :
- 15499618 and 15499626
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
- Accession number :
- edsair.doi.dedup.....272555a0428c624d8f596a594e68e427