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Cited by 1,114

The DOI matches its Crossref record; 244 of the 244 references it cites were found in a registry or an index.

OpenMolcas: From Source Code to Insight

Open access
Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J., Bokarev, Sergey I., Bogdanov, Nikolay A., Carlson, Rebecca K., Chibotaru, Liviu F., Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G., Dong, Sijia S., Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E., Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A., Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M., Schapiro, Igor, Sharma, Prachi, Stein, Christopher J., Sørensen, Lasse Kragh, Truhlar, Donald G., Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A., Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland·2019·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.9b00532
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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.

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Metadata

Authors
Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F., Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P.-O., Wouters, S., Zech, A., Zobel, J. P., & Lindh, R.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2019-09-11
Volume
15
Issue
11
Pages
5925-5964
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/acs.jctc.9b00532
OpenAlex
W2972738436
Cited by
1,114
References
244
FWCI
53.89
Type
journal article
Language
en
Open access
green

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