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16 results on '"Mörchen, Maximilian"'

1. Classification of electronic structures and state preparation for quantum computation of reaction chemistry

Author

Mörchen, Maximilian, Low, Guang Hao, Weymuth, Thomas, Liu, Hongbin, Troyer, Matthias, and Reiher, Markus

Subjects
Physics - Computational Physics, Physics - Chemical Physics
Abstract

Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is reduced for multi-configurational electronic structures and even vanishes with growing system size, we here investigate the severity of state preparation for reaction chemistry. We emphasize weaknesses in current traditional approaches (even for weakly correlated molecules) and highlight the advantage of quantum phase estimation algorithms. An important result is the introduction of a new classification scheme for electronic structures based on orbital entanglement information. We identify two categories of multi-configurational molecules. Whereas class-1 molecules are dominated by very few determinants and often found in reaction chemistry, class-2 molecules do not allow one to single out a reasonably sized number of important determinants. The latter are particularly hard for traditional approaches and an ultimate target for quantum computation. Some open-shell iron-sulfur clusters belong to class 2. We discuss the role of the molecular orbital basis set and show that true class-2 molecules remain in this class independent of the choice of the orbital basis, with the iron-molybdenum cofactor of nitrogenase being a prototypical example. We stress that class-2 molecules can be build in a systematic fashion from open-shell centers or unsaturated carbon atoms. Our key result is that it will always be possible to initialize a guiding state for chemical reaction chemistry in the ground state based on initial low-cost approximate electronic structure information, which is facilitated by the finite size of the atomistic structures to be considered., Comment: 58 pages, 10 figures, 3 tables

Published
2024

2. Non-iterative triples for transcorrelated coupled cluster

Author

Mörchen, Maximilian, Baiardi, Alberto, Lesiuk, Michał, and Reiher, Markus

Subjects
Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Atomic Physics, Physics - Computational Physics
Abstract

We present an implementation of a perturbative triples correction for coupled cluster including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in the electronic Hamiltonian through similarity transformation with a correlation factor. Due to this transformation, the transcorrelated Hamiltonian includes up to three-body couplings and becomes non-hermitian. Since conventional coupled cluster is solved by projection, it is well suited to harbor non-hermitian Hamiltonians. The arising three-body operator, however, creates a huge memory bottleneck and increases the runtime scaling of the coupled cluster equations. As it has been shown that the three-body operator can be approximated, by expressing the Hamiltonian in the normal-ordered form, we investigate this approximation for the perturbative triples correction. Results are compared with code-generation based transcorrelated coupled cluster up to quadruple excitations., Comment: 31 pages, 4 figures, 3 tables

Published
2024

3. Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks

Author

Müller, Charlotte H., Steiner, Miguel, Unsleber, Jan P., Weymuth, Thomas, Bensberg, Moritz, Csizi, Katja-Sophia, Mörchen, Maximilian, Türtscher, Paul L., and Reiher, Markus

Subjects
Physics - Chemical Physics, Physics - Computational Physics, Physics - Data Analysis, Statistics and Probability
Abstract

Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An efficient and intuitive way for an operator to interact with these data and to steer virtual experiments is required. Here, we introduce Heron, a graphical user interface that allows for advanced human-machine interactions with quantum chemical exploration campaigns into molecular structure and reactivity. Heron offers access to interactive and automated explorations of chemical reactions with standard electronic structure modules, haptic force feedback, microkinetic modeling, and refinement of data by automated correlated calculations including black-box complete active space calculations. It is tailored to the exploration and analysis of vast chemical reaction networks. We show how interoperable modules enable advanced workflows and pave the way for routine low-entrance-barrier access to advanced modeling techniques., Comment: 36 pages, 14 figures

Published
2024

4. Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz

Author

Szenes, Kalman, Moerchen, Maximilian, Fischill, Paul, and Reiher, Markus

Subjects
Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics, Quantum Physics
Abstract

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical reactions. Multi-configurational models are therefore essential to establish universally applicable, predictive ab initio methods for chemistry. Here, we present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches. We review the latest developments and then point to their key obstacles. Our discussion is supported by new data obtained with tensor network methods. We argue in favor of simple electrons-only correlator expressions that may allow one to define transcorrelated models in which the correlator does not bear a dependence on molecular structure., Comment: 12 pages, 4 figures, 1 table

Published
2024
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5. SCINE -- Software for Chemical Interaction Networks

Author

Weymuth, Thomas, Unsleber, Jan P., Tuertscher, Paul L., Steiner, Miguel, Sobez, Jan-Grimo, Mueller, Charlotte H., Moerchen, Maximilian, Klasovita, Veronika, Grimmel, Stephanie A., Eckhoff, Marco, Csizi, Katja-Sophia, Bosia, Francesco, Bensberg, Moritz, and Reiher, Markus

Subjects
Physics - Chemical Physics, Physics - Computational Physics
Abstract

The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations between them e.g., as given by an intrinsic reaction coordinate) have become routine in chemistry, new developments have pushed the frontier in the field to high-throughput calculations. Chemical relations may be created by a search for specific molecular properties in a molecular design attempt or they can be defined by a set of elementary reaction steps that form a chemical reaction network. The software modules of SCINE have been designed to facilitate such studies. The features of the modules are (i) general applicability of the applied methodologies ranging from electronic structure (no restriction to specific elements of the periodic table) to microkinetic modeling (with little restrictions on molecularity), full modularity so that SCINE modules can also be applied as stand-alone programs or be exchanged for external software packages that fulfill a similar purpose (to increase options for computational campaigns and to provide alternatives in case of tasks that are hard or impossible to accomplish with certain programs), (ii) high stability and autonomous operations so that control and steering by an operator is as easy as possible, and (iii) easy embedding into complex heterogeneous environments for molecular structures taken individually or in the context of a reaction network. A graphical user interface unites all modules and ensures interoperability. All components of the software have been made available open source and free of charge., Comment: 27 pages, 10 figures

Published
2024
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6. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Author

Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, and Reiher, Markus

Subjects
Physics - Chemical Physics, Condensed Matter - Materials Science, Physics - Computational Physics
Abstract

Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput lectronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject hem to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all omponents of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow at the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones., Comment: 30 pages, 11 figures

Published
2022
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7. Tailored Coupled Cluster Theory in Varying Correlation Regimes

Author

Mörchen, Maximilian, Freitag, Leon, and Reiher, Markus

Subjects
Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Atomic and Molecular Clusters, Physics - Computational Physics
Abstract

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding multi-configurational calculation. Here, we present a detailed analysis of the TCC wave function based on model systems, which require an accurate description of both static and dynamic correlation. We investigate the reliability of the TCC approach with respect to the exact wave function. In addition to the error in the electronic energy and standard coupled cluster diagnostics, we exploit the overlap of TCC and full configuration interaction wave functions as a quality measure. We critically review issues such as the required size of the active space, size-consistency, symmetry breaking in the wave function, and the dependence of TCC on the reference wave function. We observe that possible errors caused by symmetry breaking can be mitigated by employing the determinant with the largest weight in the active space as reference for the TCC calculation. We find the TCC model to be promising in calculations with active orbital spaces which include all orbitals with a large single-orbital entropy, even if the active spaces become very large and then may require modern active-space approaches that are not restricted to comparatively small numbers of orbitals. Furthermore, utilizing large active spaces can improve on the TCC wave-function approximation and reduce the size-consistency error, because the presence of highly excited determinants affects the accuracy of the coefficients of low-excited determinants in the active space., Comment: 38 pages, 14 figures

Published
2020
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8. SCINE—Software for chemical interaction networks

Author

Weymuth, Thomas, primary, Unsleber, Jan P., additional, Türtscher, Paul L., additional, Steiner, Miguel, additional, Sobez, Jan-Grimo, additional, Müller, Charlotte H., additional, Mörchen, Maximilian, additional, Klasovita, Veronika, additional, Grimmel, Stephanie A., additional, Eckhoff, Marco, additional, Csizi, Katja-Sophia, additional, Bosia, Francesco, additional, Bensberg, Moritz, additional, and Reiher, Markus, additional

Published
2024
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10. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.

Author

Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, and Reiher, Markus

Subjects
DENSITY functionals, MOLECULAR structure, DENSITY functional theory, TRANSITION state theory (Chemistry), ELECTRONIC structure
Abstract

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones. [ABSTRACT FROM AUTHOR]

Published
2023
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11. Heron:Visualizing and Controlling Chemical Reaction Explorations and Networks

Author

Müller, Charlotte H., Steiner, Miguel, Unsleber, Jan P., Weymuth, Thomas, Bensberg, Moritz, Csizi, Katja-Sophia, Mörchen, Maximilian, Türtscher, Paul L., and Reiher, Markus

Abstract

Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An efficient and intuitive way for an operator to interact with these data and to steer virtual experiments is required. Here, we introduce Heron, a graphical user interface that allows for advanced human–machine interactions with quantum chemical exploration campaigns into molecular structure and reactivity. Heronoffers access to interactive and automated explorations of chemical reactions with standard electronic structure modules, haptic force feedback, microkinetic modeling, and refinement of data by automated correlated calculations including black-box complete active space calculations. It is tailored to the exploration and analysis of vast chemical reaction networks. We show how interoperable modules enable advanced workflows and pave the way for routine low-entrance-barrier access to advanced modeling techniques.

Published
2024
Full Text
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12. The OpenMolcas Web:A Community-Driven Approach to Advancing Computational Chemistry

Author

Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C.D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland, Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C.D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, and Lindh, Roland

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.

Published
2023

13. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Author

Fundación la Caixa, European Commission, Ministerio de Ciencia e Innovación (España), Department of Energy (US), Swiss National Science Foundation, Ministero dell'Istruzione, dell'Università e della Ricerca, Carl Trygger Foundation, Royal Society (UK), Independent Research Fund Denmark, German Research Foundation, Generalitat de Catalunya, Olle Engkvist Foundation, National Centre for Research and Development (Poland), National Science Foundation (US), Academy of Finland, Knut and Alice Wallenberg Foundation, Swedish Research Council, Université de Nantes, Japan Society for the Promotion of Science, Università degli Studi di Siena, Novo Nordisk Foundation, Argonne National Laboratory (US), National University of Singapore, Air Force Office of Scientific Research (US), Linköping University, Centre National de la Recherche Scientifique (France), Li Manni, Giovanni [0000-0002-3666-3880], Fdez Galván, Ignacio [0000-0002-0684-7689], #NODATA#, Aleotti, Flavia [0000-0002-7176-5305], Aquilante, Francesco [0000-0003-4422-3938], Autschbach, Jochen [0000-0001-9392-877X], Avagliano, Davide [0000-0001-5539-9731], Baiardi, Alberto [0000-0001-9112-8664], Bao, Jie J. [0000-0003-0197-3405], Battaglia, Stefano [0000-0002-5082-2681], Blanco-González, Alejandro [0000-0001-7379-2588], Bokarev, Sergey I. [0000-0003-0779-5013], Broer, Ria [0000-0002-5437-9509], Cacciari, Roberto [0000-0001-8290-4297], Calio, Paul B. [0000-0001-8385-2628], Carlson, Rebecca K. [0000-0002-1710-5816], Carvalho Couto, Rafael [0000-0003-4020-0923], Cerdán, L. [0000-0002-7174-2453], Chibotaru, Liviu F. [0000-0003-1556-0812], Chilton, Nicholas F. [0000-0002-8604-0171], Church, Jonathan Richard [0000-0001-5986-1305], Conti, Irene [0000-0001-7982-4480], Coriani, Sonia [0000-0002-4487-897X], Cuéllar-Zuquin, Juliana [0000-0002-0127-579X], Daoud, Razan E. [0000-0001-7034-0770], Dattani, Nike [0000-0001-5667-3632], Decleva, Piero [0000-0002-7322-887X], de Graaf, Coen [0000-0001-8114-6658], Delcey, Mickaël G. [0000-0001-9883-3569], De Vico, Luca [0000-0002-2821-5711], Dobrautz, Werner [0000-0001-6479-1874], Dong, Sijia S. [0000-0001-8182-6522], Feng, Rulin [0000-0002-9812-3804], Ferré, Nicolas [0000-0002-5583-8834], Filatov Gulak, Michael [0000-0002-1541-739X], Gagliardi, Laura [0000-0001-5227-1396], Garavelli, Marco [0000-0002-0796-289X], González, Leticia [0000-0001-5112-794X], Guo, Meiyuan [0000-0003-2474-6264], Hennefarth, Matthew R. [0000-0002-6601-2253], Hermes, Matthew R. [0000-0001-7807-2950], Huix-Rotllant, Miquel [0000-0002-2131-7328], Jaiswal, Vishal Kumar [0000-0002-5090-7984], Kaliakin, Danil S. [0000-0002-9354-8248], King, Daniel S. [0000-0003-0208-5274], Larsson, Ernst D. [0000-0001-7655-2993], Lehtola, Susi [0000-0001-6296-8103], Lepetit, Marie-Bernadette [0000-0001-8730-4282], Lischka, Hans [0000-0002-5656-3975], Lundberg, Marcus [0000-0002-1312-1202], Mai, Sebastian [0000-0001-5327-8880], Marquetand, Philipp [0000-0002-8711-1533], Merritt, Isabella C. D. [0000-0002-7965-7798], Nenov, Artur [0000-0003-3071-5341], Nguyen, Vu Ha Anh [0000-0002-4177-0656], Nishimoto, Yoshio [0000-0001-5581-4712], Oakley, Meagan S. [0000-0001-5072-7572], Olivucci, Massimo [0000-0002-8247-209X], Oppel, Markus [0000-0001-6363-2310], Padula, Daniele [0000-0002-7171-7928], Pandharkar, Riddhish [0000-0003-4086-4308], Phung, Quan Manh [0000-0001-8205-5328], Plasser, Felix [0000-0003-0751-148X], Reiher, Markus [0000-0002-9508-1565], Rivalta, Ivan [0000-0002-1208-602X], Roca-Sanjuán, Daniel [0000-0001-6495-2770], Romig, Thies [0000-0002-9424-2398], Safari, Arta Anushirwan [0000-0003-4511-8902], Sánchez-Mansilla, Aitor [0000-0002-2601-190X], Sand, Andrew M. [0000-0002-7166-2066], Schapiro, Igor [0000-0001-8536-6869], Scott, Thais R. [0000-0002-5746-5517], Segarra-Martí, Javier [0000-0002-2076-3406], Segatta, Francesco [0000-0003-4150-6676], Sergentu, Dumitru-Claudiu [0000-0001-6570-5245], Shepard, Ron [0000-0002-0272-0824], Shu, Yinan [0000-0002-8371-0221], Sørensen, Lasse Kragh [0000-0002-1931-1867], Tenorio, Bruno Nunes Cabral [0000-0002-9702-998X], Truhlar, Donald G. [0000-0002-7742-7294], Ungur, Liviu [0000-0001-5015-4225], Vacher, Morgane [0000-0001-9418-6579], Veryazov, Valera [0000-0002-0172-7047], Li Manni, Giovanni, Fdez Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, L., Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov Gulak, Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J Patrick, Lindh, Roland, Fundación la Caixa, European Commission, Ministerio de Ciencia e Innovación (España), Department of Energy (US), Swiss National Science Foundation, Ministero dell'Istruzione, dell'Università e della Ricerca, Carl Trygger Foundation, Royal Society (UK), Independent Research Fund Denmark, German Research Foundation, Generalitat de Catalunya, Olle Engkvist Foundation, National Centre for Research and Development (Poland), National Science Foundation (US), Academy of Finland, Knut and Alice Wallenberg Foundation, Swedish Research Council, Université de Nantes, Japan Society for the Promotion of Science, Università degli Studi di Siena, Novo Nordisk Foundation, Argonne National Laboratory (US), National University of Singapore, Air Force Office of Scientific Research (US), Linköping University, Centre National de la Recherche Scientifique (France), Li Manni, Giovanni [0000-0002-3666-3880], Fdez Galván, Ignacio [0000-0002-0684-7689], #NODATA#, Aleotti, Flavia [0000-0002-7176-5305], Aquilante, Francesco [0000-0003-4422-3938], Autschbach, Jochen [0000-0001-9392-877X], Avagliano, Davide [0000-0001-5539-9731], Baiardi, Alberto [0000-0001-9112-8664], Bao, Jie J. [0000-0003-0197-3405], Battaglia, Stefano [0000-0002-5082-2681], Blanco-González, Alejandro [0000-0001-7379-2588], Bokarev, Sergey I. [0000-0003-0779-5013], Broer, Ria [0000-0002-5437-9509], Cacciari, Roberto [0000-0001-8290-4297], Calio, Paul B. [0000-0001-8385-2628], Carlson, Rebecca K. [0000-0002-1710-5816], Carvalho Couto, Rafael [0000-0003-4020-0923], Cerdán, L. [0000-0002-7174-2453], Chibotaru, Liviu F. [0000-0003-1556-0812], Chilton, Nicholas F. [0000-0002-8604-0171], Church, Jonathan Richard [0000-0001-5986-1305], Conti, Irene [0000-0001-7982-4480], Coriani, Sonia [0000-0002-4487-897X], Cuéllar-Zuquin, Juliana [0000-0002-0127-579X], Daoud, Razan E. [0000-0001-7034-0770], Dattani, Nike [0000-0001-5667-3632], Decleva, Piero [0000-0002-7322-887X], de Graaf, Coen [0000-0001-8114-6658], Delcey, Mickaël G. [0000-0001-9883-3569], De Vico, Luca [0000-0002-2821-5711], Dobrautz, Werner [0000-0001-6479-1874], Dong, Sijia S. 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[0000-0002-5746-5517], Segarra-Martí, Javier [0000-0002-2076-3406], Segatta, Francesco [0000-0003-4150-6676], Sergentu, Dumitru-Claudiu [0000-0001-6570-5245], Shepard, Ron [0000-0002-0272-0824], Shu, Yinan [0000-0002-8371-0221], Sørensen, Lasse Kragh [0000-0002-1931-1867], Tenorio, Bruno Nunes Cabral [0000-0002-9702-998X], Truhlar, Donald G. [0000-0002-7742-7294], Ungur, Liviu [0000-0001-5015-4225], Vacher, Morgane [0000-0001-9418-6579], Veryazov, Valera [0000-0002-0172-7047], Li Manni, Giovanni, Fdez Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, L., Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov Gulak, Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J Patrick, and Lindh, Roland

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.

Published
2023

14. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Author

Li Manni, Giovanni, primary, Fdez. Galván, Ignacio, additional, Alavi, Ali, additional, Aleotti, Flavia, additional, Aquilante, Francesco, additional, Autschbach, Jochen, additional, Avagliano, Davide, additional, Baiardi, Alberto, additional, Bao, Jie J., additional, Battaglia, Stefano, additional, Birnoschi, Letitia, additional, Blanco-González, Alejandro, additional, Bokarev, Sergey I., additional, Broer, Ria, additional, Cacciari, Roberto, additional, Calio, Paul B., additional, Carlson, Rebecca K., additional, Carvalho Couto, Rafael, additional, Cerdán, Luis, additional, Chibotaru, Liviu F., additional, Chilton, Nicholas F., additional, Church, Jonathan Richard, additional, Conti, Irene, additional, Coriani, Sonia, additional, Cuéllar-Zuquin, Juliana, additional, Daoud, Razan E., additional, Dattani, Nike, additional, Decleva, Piero, additional, de Graaf, Coen, additional, Delcey, Mickaël G., additional, De Vico, Luca, additional, Dobrautz, Werner, additional, Dong, Sijia S., additional, Feng, Rulin, additional, Ferré, Nicolas, additional, Filatov(Gulak), Michael, additional, Gagliardi, Laura, additional, Garavelli, Marco, additional, González, Leticia, additional, Guan, Yafu, additional, Guo, Meiyuan, additional, Hennefarth, Matthew R., additional, Hermes, Matthew R., additional, Hoyer, Chad E., additional, Huix-Rotllant, Miquel, additional, Jaiswal, Vishal Kumar, additional, Kaiser, Andy, additional, Kaliakin, Danil S., additional, Khamesian, Marjan, additional, King, Daniel S., additional, Kochetov, Vladislav, additional, Krośnicki, Marek, additional, Kumaar, Arpit Arun, additional, Larsson, Ernst D., additional, Lehtola, Susi, additional, Lepetit, Marie-Bernadette, additional, Lischka, Hans, additional, López Ríos, Pablo, additional, Lundberg, Marcus, additional, Ma, Dongxia, additional, Mai, Sebastian, additional, Marquetand, Philipp, additional, Merritt, Isabella C. D., additional, Montorsi, Francesco, additional, Mörchen, Maximilian, additional, Nenov, Artur, additional, Nguyen, Vu Ha Anh, additional, Nishimoto, Yoshio, additional, Oakley, Meagan S., additional, Olivucci, Massimo, additional, Oppel, Markus, additional, Padula, Daniele, additional, Pandharkar, Riddhish, additional, Phung, Quan Manh, additional, Plasser, Felix, additional, Raggi, Gerardo, additional, Rebolini, Elisa, additional, Reiher, Markus, additional, Rivalta, Ivan, additional, Roca-Sanjuán, Daniel, additional, Romig, Thies, additional, Safari, Arta Anushirwan, additional, Sánchez-Mansilla, Aitor, additional, Sand, Andrew M., additional, Schapiro, Igor, additional, Scott, Thais R., additional, Segarra-Martí, Javier, additional, Segatta, Francesco, additional, Sergentu, Dumitru-Claudiu, additional, Sharma, Prachi, additional, Shepard, Ron, additional, Shu, Yinan, additional, Staab, Jakob K., additional, Straatsma, Tjerk P., additional, Sørensen, Lasse Kragh, additional, Tenorio, Bruno Nunes Cabral, additional, Truhlar, Donald G., additional, Ungur, Liviu, additional, Vacher, Morgane, additional, Veryazov, Valera, additional, Voß, Torben Arne, additional, Weser, Oskar, additional, Wu, Dihua, additional, Yang, Xuchun, additional, Yarkony, David, additional, Zhou, Chen, additional, Zobel, J. Patrick, additional, and Lindh, Roland, additional

Published
2023
Full Text
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16. Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.

Author

Müller CH, Steiner M, Unsleber JP, Weymuth T, Bensberg M, Csizi KS, Mörchen M, Türtscher PL, and Reiher M

Abstract

Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An efficient and intuitive way for an operator to interact with these data and to steer virtual experiments is required. Here, we introduce Heron, a graphical user interface that allows for advanced human-machine interactions with quantum chemical exploration campaigns into molecular structure and reactivity. Heron offers access to interactive and automated explorations of chemical reactions with standard electronic structure modules, haptic force feedback, microkinetic modeling, and refinement of data by automated correlated calculations including black-box complete active space calculations. It is tailored to the exploration and analysis of vast chemical reaction networks. We show how interoperable modules enable advanced workflows and pave the way for routine low-entrance-barrier access to advanced modeling techniques.

Published
2024
Full Text
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