Number of the records: 1
Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
Title Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals Author Pitoňák Michal Co-authors Aquilante Francesco Hobza Pavel Neogrády Pavel Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Urban Miroslav Source document Collection of Czechoslovak Chemical Communications. Vol. 76, no. 6 (2011), p. 713-742 Language eng - English Country CZ - Czech Republic Document kind rozpis článkov z periodík (rbx) Citations HOHENSTEIN, Edward G. - PARRISH, Robert M. - SHERRILL, C. David - MARTINEZ, Todd J. Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 137, no. 22, pp. DEPRINCE, A. Eugene - SHERRILL, C. David. Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t(1)-Transformed Hamiltonian. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 6, pp. 2687. VYSOTSKIY, Victor P. - BOSTROM, Jonas - VERYAZOV, Valera. A New Module for Constrained Multi-fragment Geometry Optimization in Internal Coordinates Implemented in the MOLCAS Package. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2013, vol. 34, no. 30, pp. 2657. BURNS, Lori A. - MARSHALL, Michael S. - SHERRILL, C. David. Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2014, vol. 141, no. 23, pp. DEPRINCE, A. Eugene - KENNEDY, Matthew R. - SUMPTER, Bobby G. - SHERRILL, C. David. Density-fitted singles and doubles coupled cluster on graphics processing units. In MOLECULAR PHYSICS. ISSN 0026-8976, 2014, vol. 112, no. 5-6, pp. 844. KENNEDY, Matthew R. - MCDONALD, Ashley Ringer - DEPRINCE, A. Eugene - MARSHALL, Michael S. - PODESZWA, Rafal - SHERRILL, C. David. Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2014, vol. 140, no. 12, pp. GIDOFALVI, Gergely - MAZZIOTTI, David A. Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2014, vol. 118, no. 2, pp. 495. DUTTA, Achintya Kumar - NEESE, Frank - IZSAK, Robert. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 144, no. 3, pp. SHERRILL, C. David. Wavefunction Theory Approaches to Noncovalent Interactions. In NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS, 2017, vol., no., pp. 137-168. KUMAR, Dinesh - DUTTA, Achintya Kumar - MANOHAR, Prashant Uday. Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency. In JOURNAL OF CHEMICAL SCIENCES. ISSN 0974-3626, 2017, vol. 129, no. 10, pp. 1611-1626. PARRISH, Robert M. - BURNS, Lori A. - SMITH, Daniel G. A. - SIMMONETT, Andrew C. - DEPRINCE, A. Eugene - HOHENSTEIN, Edward G. - BOZKAYA, Ugur - SOKOLOV, Alexander Yu. - DI REMIGIO, Roberto - RICHARD, Ryan M. - GONTHIER, Jerome F. - JAMES, Andrew M. - MCALEXANDER, Harley R. - KUMAR, Ashutosh - SAITOW, Masaaki - WANG, Xiao - PRITCHARD, Benjamin P. - PRAKASH, Verma - SCHAEFER, Henry F. - PATKOWSKI, Konrad - KING, Rollin A. - VALEEV, Edward F. - EVANGELISTA, Francesco A. - TURNEY, Justin M. - CRAWFORD, T. Daniel - SHERRILL, C. David. PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 7, pp. 3185-3197. NAGY, Peter R. - KALLAY, Mihaly. Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 21, pp. NAGY, Peter R. - SAMU, Gyula - KALLAY, Mihaly. Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 8, pp. 4193-4215. NAGY, Peter R. - KALLAY, Mihaly. Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5275-5298. GYEYI-NAGY, Laszlo - KALLAY, Mihaly - NAGY, Peter R. Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 1, pp. 366-384. Dostupné na: https://doi.org/10.1021/acs.jctc.9b00957. KALLAY, M. - HORVATH, R.A. - GYEVI-NAGY, L. - NAGY, P.R. Size-consistent explicitly correlated triple excitation correction. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 21 2021, vol. 155, no. 3. Dostupné na: https://doi.org/10.1063/5.0057426. NAGY, P.R. - GYEVI-NAGY, L. - KáLLAY, M. Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies. In MOLECULAR PHYSICS. ISSN 0026-8976, NOV 17 2021, vol. 119, no. 21-22, SI. Dostupné na: https://doi.org/10.1080/00268976.2021.1963495. GYEVI-NAGY, Laszlo - KALLAY, Mihaly - NAGY, Peter R. Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. In Journal of Chemical Theory and Computation, 2021-02-09, 17, 2, pp. 860-878. ISSN 15499618. Dostupné na: https://doi.org/10.1021/acs.jctc.0c01077. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2011 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1135/cccc2011048 
article
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2011 2010 0.853 Q3
Number of the records: 1