期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 11, 页码 5925-5964出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00532
关键词
-
资金
- Flemish Science Foundation (FWO)
- KU Leuven [PDM/16/112]
- Hercules Foundation
- Flemish Government-department EWI
- Schweizerischer Nationalfonds [200021_182400]
- Austrian Science Fund FWF [J 3935]
- U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry program [DE-SC0001136]
- Air Force Office of Scientific Research [FA9550-16-1-0134]
- National Science Foundation [CHE-1746186]
- Stiftelsen Olle Engqvist Byggmastare
- Knut and Alice Wallenberg Foundation [KAW-2013.0020]
- Swedish Research Council [2012-3924, 2016-03398, VR 2015-03956]
- National University of Singapore [R-143-000-A65-133]
- University of Vienna
- European Union's Horizon 2020 research and innovation programme under the Marie Sldodowska-Curie Grant [658173]
- Spanish MINECO [CTQ2016-80600-P]
- Austrian Science Fund (FWF) [I2883]
- NSF [CHE-CLP-1710191]
- NIH [GM126627 01]
- USIAS 2015 fellowship
- MIUR Department of Excellence grant
- Deutsche Forschungsgemeinschaft [BO 4915/1-1]
- Helmholtz Virtual Institute [VI419]
- Fonds National Suisse (FNS) [200020-172532]
- ERC Starting Grant Photo Mutant
- Swiss National Science Foundation (SNF) [200021_182400, 200020_172532] Funding Source: Swiss National Science Foundation (SNF)
- Austrian Science Fund (FWF) [I2883] Funding Source: Austrian Science Fund (FWF)
- Marie Curie Actions (MSCA) [658173] Funding Source: Marie Curie Actions (MSCA)
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据