Search Results - "Gauss, Jürgen"

The Grignard Reaction – Unraveling a Chemical Puzzle by Peltzer, Raphael Mathias, Gauss, Jürgen, Eisenstein, Odile, Cascella, Michele

“…More than 100 years since its discovery, the mechanism of the Grignard reaction remains unresolved. Ambiguities arise from the concomitant presence of multiple…”
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Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime by Eriksen, Janus J, Gauss, Jürgen

“…In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of…”
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Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime by Eriksen, Janus J, Gauss, Jürgen

“…Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional…”
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Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules by Cheng, Lan, Gauss, Jürgen, Ruscic, Branko, Armentrout, Peter B, Stanton, John F

“…Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the…”
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Generalized Many-Body Expanded Full Configuration Interaction Theory by Eriksen, Janus J, Gauss, Jürgen

“…Facilitated by a rigorous partitioning of a molecular system’s orbital basis into two fundamental subspacesa reference and an expansion space, both with…”
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Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest by Alessandrini, Silvia, Gauss, Jürgen, Puzzarini, Cristina

“…The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms. The main…”
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Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals by Nottoli, Tommaso, Gauss, Jürgen, Lipparini, Filippo

“…In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the…”
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Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations by Uhlířová, Tereza, Cianchino, Davide, Nottoli, Tommaso, Lipparini, Filippo, Gauss, Jürgen

“…We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac–Coulomb (SFDC) scheme that enables…”
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Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit by Eriksen, Janus J, Lipparini, Filippo, Gauss, Jürgen

“…It is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the…”
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MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces by Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen

“…We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full…”
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Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian by Lipparini, Filippo, Gauss, Jürgen

“…We present an implementation of the complete active space–self-consistent field (CASSCF) method specifically designed to be used in four-component scalar…”
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The Ground State Electronic Energy of Benzene by Eriksen, Janus J, Anderson, Tyler A, Deustua, J. Emiliano, Ghanem, Khaldoon, Hait, Diptarka, Hoffmann, Mark R, Lee, Seunghoon, Levine, Daniel S, Magoulas, Ilias, Shen, Jun, Tubman, Norm M, Whaley, K. Birgitta, Xu, Enhua, Yao, Yuan, Zhang, Ning, Alavi, Ali, Chan, Garnet Kin-Lic, Head-Gordon, Martin, Liu, Wenjian, Piecuch, Piotr, Sharma, Sandeep, Ten-no, Seiichiro L, Umrigar, C. J, Gauss, Jürgen

“…We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene…”
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A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals by Nottoli, Tommaso, Gauss, Jürgen, Lipparini, Filippo

“…We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation scheme for…”
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Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction by Greiner, Jonas, Gauss, Jürgen, Eriksen, Janus J.

“…We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize…”
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Force probe simulations using an adaptive resolution scheme by Oestereich, Marco, Gauss, Jürgen, Diezemann, Gregor

“…Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and…”
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Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set by Greiner, Jonas, Gauss, Jürgen, Eriksen, Janus J.

“…Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially…”
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High-Resolution Spectroscopy and Structure of Heavy Carbon Subchalcogenides: Tricarbon Selenide, C3Se by Salomon, Thomas, Silva, Weslley G. D. P., Dudek, John B., Gauss, Jürgen, Schlemmer, Stephan, van Wijngaarden, Jennifer, Thorwirth, Sven

“…Linear tricarbon selenide, C3Se, has been studied spectroscopically for the first time using a combination of high-resolution infrared and microwave…”
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Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules by Zhang, Chaoqun, Lipparini, Filippo, Stopkowicz, Stella, Gauss, Jürgen, Cheng, Lan

“…A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact…”
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Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory by Datta, Dipayan, Gauss, Jürgen

“…We present the development of a perturbative triples correction scheme for the previously reported unitary group based spin-adapted combinatoric open-shell…”
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Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy by Puzzarini, Cristina, Stanton, John F., Gauss, Jürgen

“…This review provides a computational chemist's perspective of rotational spectroscopy and discusses the theoretical background and application of…”
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