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

15The atomic structure of calcium-silicate-hydrate (C1,67-S-Hx) has been investigated by 16 theoretical methods in order to establish a better insight into its structure. Three models for C-17 S-H all derived from tobermorite are proposed and a large number of structures were created 18 within each model by making a random distribution of silica oligomers of different size 19 within each structure. These structures were subjected to structural relaxation by geometry 20 optimization and molecular dynamics steps. That resulted in a set of energies within each 21 model. Despite an energy distribution between individual structures within each model, 22 significant energy differences are observed between the three models. The C-S-H model 1 related to the lowest energy is considered as the most probable. It turns out to be characterized 2 by the distribution of dimeric and pentameric silicate and the absence of monomers. This 3 model has mass density which is the closest to the experimental one. 4 5

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 post calculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory and new electronic and muonic basis sets.

We present a design of an ultra-fast in-line graphene optical modulator on a silicon waveguide with a bandwidth exceeding 100 GHz, very small power consumption below 15 fJ/bit, and insertion loss of 1.5 dB. This is achieved by utilizing the transverse-electric-mode silicon slot to tailor the overlap of graphene electrodes, thus significantly reducing the capacitance of the device while maintaining a low insertion loss and using conservative estimates of the graphene resistance. Our design is substantiated by comprehensive finite-element-method simulations and RC circuit characterization, as well as fabrication feasibility discussion.

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